How management control systems can enable, constrain, and embed integrated reporting

DATA AVAILABILITY STATEMENT : Data is available from the authors upon request.This study examines how management control systems (MCSs) may enable, constrain and embed the integrated reporting process within organisations. We analyse in-depth, semi-structured interview evidence using Tessier and Otley's MCS framework and institutional work. We find that organisational culture, clear responsibilities and ongoing stakeholder dialogue support the development of an integrated reporting process. In addition, an ongoing multi-stage process with regular stakeholder interaction helps to embed the integrated reporting process. Our paper provides comprehensive detail about the MCS associated with the process for preparing an integrated report that will be of interest to current integrated reporting (IR) practitioners and organisations considering adopting IR.Open access publishing facilitated by The University of Auckland, as part of the Wiley - The University of Auckland agreement via the Council of Australian University Librarians.https://wileyonlinelibrary.com/journal/acfiAccountin

Direct determination of enthalpies of sorption using pressure-gradient differential scanning calorimetry: CO2 sorption by Cu-HKUST

CITATION: Feldmann, W. K. et al. 2020. Direct Determination of Enthalpies of Sorption Using Pressure-Gradient Differential Scanning Calorimetry: CO2 Sorption by Cu-HKUST. ChemSusChem, 13(1): 102-105. doi:10.1002/cssc.201902990The original publication is available at https://chemistry-europe.onlinelibrary.wiley.com/journal/1864564xEnthalpy of sorption (ΔH) is an important parameter for the design of separation processes using adsorptive materials. A pressure-ramped calorimetric method is described and tested for the direct determination of ΔH values. Combining a heatflow thermogram with a single sorption isotherm enables the determination of ΔH as a function of loading. The method is validated by studying CO2 sorption by the well-studied metal–organic framework Cu-HKUST over a temperature range of 288–318 K. The measured ΔH values compare well with previously reported data determined by using isosteric and calorimetric methods. The pressure-gradient differential scanning calorimetry (PGDSC) method produces reliable high-resolution results by direct measurement of the enthalpy changes during the sorption processes. Additionally, PGDSC is less labor-intensive and time-consuming than the isosteric method and offers detailed insight into how ΔH changes over a given loading range.https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cssc.201902990Publishers versio

The Community PrEP Study: a randomized control trial leveraging community-based platforms to improve access and adherence to pre-exposure prophylaxis to prevent HIV among adolescent girls and young women in South Africa—study protocol

Background HIV incidence among South African adolescent girls and young women (AGYW) remains high, but could be reduced by highly effective pre-exposure prophylaxis (PrEP). Unfortunately, AGYW report significant barriers to clinic-based sexual and reproductive health services. Even when AGYW access PrEP as an HIV prevention method, poor prevention-effective use was a serious barrier to achieving its optimal HIV prevention benefits. Determining the acceptability and feasibility of community-based platforms to increase AGYW’s access to PrEP, and evaluating behavioural interventions to improve prevention-effective use of PrEP are needed. Methods We propose a mixed-methods study among AGYW aged 16–25 years in Eastern Cape Province, South Africa. In the first component, a cross-sectional study will assess the acceptability and feasibility of leveraging community-based HIV counselling and testing (CBCT) platforms to refer HIV-negative, at-risk AGYW to non-clinic-based, same-day PrEP initiation services. In the second component, we will enrol 480 AGYW initiating PrEP via our CBCT platforms into a three-armed (1:1:1) randomized control trial (RCT) that will evaluate the effectiveness of adherence support interventions to improve the prevention-effective use of PrEP. Adherence will be measured over 24 months via tenofovir-diphosphate blood concentration levels. Qualitative investigations will explore participant, staff, and community experiences associated with community-based PrEP services, adherence support activities, study implementation, and community awareness. Costs and scalability of service platforms and interventions will be evaluated. Discussion This will be the first study to assess the acceptability and feasibility of leveraging CBCT platforms to identify and refer at-risk AGYW to community-based, same-day PrEP initiation services. It will also provide quantitative and qualitative results to inform adherence support activities and services that promote the prevention-effective use of PrEP among AGYW. By applying principles of implementation science, behavioural science, and health economics research, we aim to inform strategies to improve access to and prevention-effective use of PrEP by AGYW. Trial registration ClinicalTrials.gov NCT03977181 . Registered on 6 June 2019—retrospectively registered

Sexually transmitted infection screening to prevent adverse birth and newborn outcomes: study protocol for a randomized-controlled hybrid-effectiveness trial

Background Sexually transmitted infections (STIs) during pregnancy are associated with adverse birth outcomes, including preterm birth, low birth weight, perinatal death, and congenital infections such as increased mother-to-child HIV transmission. Prevalence of STIs among pregnant women in South Africa remains high, with most women being asymptomatic for their infection(s). Unfortunately, most STIs remain undetected and untreated due to standard practice syndromic management in accordance with World Health Organization (WHO) guidelines. Although lab-based and point-of-care molecular tests are available, optimal screening strategies during pregnancy, their health impact, and cost-effectiveness are unknown. Methods We will implement a 3-arm (1:1:1) type-1 hybrid effectiveness-implementation randomized-controlled trial (RCT). We will enroll 2500 pregnant women attending their first antenatal care (ANC) visit for their current pregnancy at participating health facilities in Buffalo City Metro District, Eastern Cape Province, South Africa. Participants allocated to arms 1 and 2 (intervention) will receive GeneXpert® point-of-care diagnostic testing for Neisseria gonorrhoeae, Chlamydia trachomatis, and Trichomonas vaginalis, with same-day treatment for detected infection(s). Arm 1 will additionally receive a test-of-cure 3 weeks post-treatment, while Arm 2 will receive a repeat test at 30–34 weeks’ gestation. Those allocated to Arm 3 will receive syndromic management (standard-of-care). The RE-AIM framework will be used to guide collection of implementation indicators to inform potential future scale up. Primary outcome measures include (1) frequency of adverse birth outcomes among study arms, defined by a composite measure of low birth weight and pre-term delivery, and (2) change in STI prevalence between baseline and birth outcome among intervention arms and compared to standard-of-care. Estimates and comparative costs of the different screening strategies relative to standard-of-care and the costs of managing adverse birth outcomes will be calculated. Cost-effectiveness will be assessed per STI and disability-adjusted life year averted. Discussion This trial is the first RCT designed to identify optimal, cost-effective screening strategies that decrease the burden of STIs during pregnancy and reduce adverse birth outcomes. Demonstrating the impact of diagnostic screening and treatment, compared to syndromic management, on birth outcomes will provide critical evidence to inform changes to WHO guidelines for syndromic management of STIs during pregnancy. Trial registration ClinicalTrials.gov NCT04446611 . Registered on 25 June 2020

Technology and implementation science to forge the future of evidence-based psychotherapies: the PRIDE scale-up study

Objective: To report the interim results from the training of providers in evidence-based psychotherapies (EBPs) and use of mobile applications. Design and setting: The Partnerships in Research to Implement and Disseminate Sustainable and Scalable Evidence (PRIDE) study is a cluster-randomised hybrid effectiveness-implementation trial comparing three delivery pathways for integrating comprehensive mental healthcare into primary care in Mozambique. Innovations include the use of EBPs and scaling-up of task-shifted mental health services using mobile applications. Main outcome measures: We examined EBP training attendance, certification, knowledge and intentions to deliver each component. We collected qualitative data through rapid ethnography and focus groups. We tracked the use of the mobile applications to investigate early reach of a valid screening tool (Electronic Mental Wellness Tool) and the roll out of the EBPs PARTICIPANTS: Psychiatric technicians and primary care providers trained in the EBPs. Results: PRIDE has trained 110 EBP providers, supervisors and trainers and will train 279 community health workers in upcoming months. The trainings improved knowledge about the EBPs and trainees indicated strong intentions to deliver the EBP core components. Trained providers began using the mobile applications and appear to identify cases and provide appropriate treatment. Conclusions: The future of EBPs requires implementation within existing systems of care with fidelity to their core evidence-based components. To sustainably address the vast mental health treatment gap globally, EBP implementation demands: expanding the mental health workforce by training existing human resources; sequential use of EBPs to comprehensively treat mental disorders and their comorbid presentations and leveraging digital screening and treatment applications. Keywords: adult psychiatry; anxiety disorders; depression & mood disorders; schizophrenia & psychotic disorders; substance misuse. © Author(s) (or their employer(s)) 2021. No commercial re-use. See rights and permissions. Published by BMJ

The elaboration and empirical evaluation of a partial talent management competency model

Thesis (MComm)--Stellenbosch University, 2013.ENGLISH ABSTRACT: This study stems from an urgent need to understand which factors contribute to talented employees’ intention to quit, and what organisations can do to ensure the retention of such talent. Difficulties regarding the retention of talented employees have become a worldwide challenge. The retention of talented individuals has become a primary source of gaining a competitive advantage. The increased focus on talent management practices has become a wide spread phenomenon worldwide, including South Africa. History, cultural heritage, politics and the economic environment are but only a few factors that collectively now shape the nature and complexity of the South African labour market. A context, notorious and respected for its diversity and the struggles that have sprouted from it, poses formidable challenges for organisations competing in the global market. A multitude of factors, controllable and uncontrollable, contribute to increased levels of employee turnover in all sectors and organisations in South Africa. Organisations and top management can position themselves, by implementing action plans and organisational structures, to identify and coordinate such controllable factors. Strategies and processes can be implemented to address the increasing challenges regarding the retention of valuable talent. The implementation of structural talent management programmes have proven to address and overcome retention challenges. The crucial role of line management in implementing and fostering a culture of talent retention has also been proven. The foundation of a talent management competency model, for the purpose of addressing and solving this issue, has been laid down. Additional research has been done in order to reevaluate and elaborate on the existing knowledge of such a competency model. This study aims to once again re-evaluate the originally proposed model as well as any extensions that may have been developed by other researchers. The primary objective of the current study consequently was to expand on the existing model as proposed by Oehley (2007) and Smuts (2011). Factors external to the organisational environment were added to the model in order to gain a more comprehensive understanding of the complexity underlying the determinants of intention to quit. Only a subset of the hypothesised intention to quit structural model was then empirically tested. In the initial model only nine of the nineteen paths were empirically corroborated. The initial reduced model was subsequently revised by deleting various paths that were found to be statistically insignificant (p > .05) and by adding various paths suggested by the modification indices. The final model produced exact fit. Seven of the nineteen paths in the final model were not empirically corroborated. Suggestions for future research are made by introducing additional variables that could be included into a future model.AFRIKAANSE OPSOMMING: Hierdie navorsing vind oorsprong uit die dringende behoefte om die faktore te bepaal wat talentvolle werknemers noop om te bedank en te probeer verstaan wat organisasies kan doen om die dienste van werknemers te behou. Die uitdaging om die dienste van hierdie katagorie van werknemers te behou, blyk 'n internasionale vraagstuk te wees. Die behoud van talentvolle individue in die werksplek het 'n primêre bron van kompeterende voordeel vir organisasies geword. Die toenemende fokus op talentbestuur het 'n wêreldwye fenomeen geword. Die geskiedenis, kulturele erfenis, politiek en die ekonomiese omgewing is maar net 'n paar van die faktore wat gesamentlik die kompleksiteit van die Suid-Afrikaanse arbeidsmark beïnvloed. 'n Werklikheid wat veelbesproke is, maar gerespekteer word vir sy diversiteit en die meegaande probleme wat daaruit voortspruit, bied buitengewone uitdagings vir organisasies wat moet meeding in die internasionale sakewêreld. Verskeie faktore waarvan sommige beheer kan word, maar ander nie, dra by tot die toenemende verhoging in die arbeidsomset in alle sektore en organisasies in Suid-Afrika. Organisasies en topbestuur kan hulself bemagtig deur verskeie pro-aktiewe benaderings en organisatoriese strukture in plek te stel om sodoende beheerbare situasies te kan identifiseer en koördineer. Strategieë en prosesse kan geïmplimenteer word om die toenemende hoeveelheid uitdagings met sukses aan te pak en dus die waardevolle talent van werknemers te behou. Die toepassing van strukturele talentbestuurprogramme het as sulks bewys dat dit met sukses gebruik kan word om die dienste van werknemers te behou. Die belangrike rol wat lynbestuur vervul in die toepassing en implementering van die proses om talentvolle werknemers te behou, is al deeglik bewys. Die basis van 'n talentbestuur en bevoegdheidsmodel om die probleem aan te spreek en op te los is op sigself al bewys. Addisionele navorsing is alreeds uitgevoer om die huidige model te her-evalueer en daarop uit te brei. Die huidige studie het dit ten doel om die oorspronklike model en teorieë wat vorige navorsers ontwikkel het, te her-evalueer. The primêre oogmerk van die onderhawige studie was gevolglik om op die bestaande modelle soos voorgestel deur Oehley (2007) en Smuts (2011) uit te brei. Faktore ekstern tot die organisasie is tot die model toegevoeg ten einde ‘n meer volledige begrip te ontwikkel van die kompleksiteit wat die determinante van die voorneme om te bedank onderlê. Slegs ‘n subversameling van die gehipotiseerde bedankingsvoorneme-strukturele model is vervolgens empiries getoets. In die aanvanklike model het slegs nege van die negentien bane empiriese steun ontvang. Die aanvanklike gereduseerde model is vervolgens hersien deur verskeie statisties onbeduidende (p > .05) bane te verwyder en deur ‘n aantal bane wat deur die modifikasie-indekse voorgestel is tot die model toe te voeg. Die finale model het presiese passing getoon. Sewe van die negentien bane in die finale model kon egter nie empiries bevestig word nie. Voorstelle vir verdere navorsing word gemaak deur addisionele veranderlikes voor te stel wat moontlik in ‘n toekomstige model ingesluit sou kon word

Polar ordering of guest molecules in host-guest inclusion complexes

Thesis (MSc)--Stellenbosch University, 2011.ENGLISH ABSTRACT: 2,7-dimethylocta-3,5-diyne-2,7-diol forms inclusion complexes with various guests molecules, where the guest molecules are polar-ordered. A Cambridge Structural Database (CSD) search revealed ten inclusion complexes where the guest molecules were polar-ordered. Using Density Functional Theory (DFT) computational methods (in the absence of the host), we evaluated the intra-channel and lateral guest-guest interactions between the guest molecules. Two polar-ordered inclusion complexes ((1,4,7-cyclohexane-1,2,4,5,7,8-hexaoxonane)·CHCl3 and (2,4,6-(endolongifolyl)-1,3,5-trioxane)·CDCl3) were singled out in the CSD search for further studies along with 2,7-dimethylocta-3,5-diyne-2,7-diol. Synthesis of any 1,2,4,5,7,8-hexaoxonane and 1,3,5-trioxane derivatives was attempted to establish whether the polar-ordering ability extends into the family of compounds. We managed to produce three new polar-ordered inclusion complexes with 2,7-dimethylocta-3,5-diyne-2,7-diol (ClC(CH3)3, BrC(CH3)3 and IC(CH3)3), thus extending the series to six guest polar-ordered systems. We were only able to synthesise 1,4,7-cyclohexane-1,2,4,5,7,8-hexaoxonane and produce the CHCl3 inclusion complex and one new polar-ordered inclusion complex (CHBr3). Three 1,3,5-trioxanes was synthesised (the cyclohexyl, cyclohex-3-en-1-yl and cyclopentyl derivatives), which did not include any solvents. However, these 1,3,5-trioxanes also form polar-ordered crystals. These compounds and inclusion complexes were analysed by means of single crystal X-ray diffraction to determine their crystal structures. All the crystal structures could be solved and refined to adequate accuracy (except for 2,4,6-tri(cyclopentyl)-1,3,5-trioxane) with no disorder of the guest molecules (where applicable) and their polar-ordering property investigated. Due to their vast molecular differences, these compounds were studied separately by means of visual crystal structure analysis and computational modelling techniques (Density functional theory, molecular mechanics, molecular dynamics and molecular quench dynamics).AFRIKAANSE OPSOMMING: 2,7-dimetielokta-3,5-diyn-2,7-diol vorm insluitingskomplekse met verskeie molekules as gaste, waar die gas-molekules polêr georden is. 'n Cambridge Struktuur Databasis (CSD) soektog lewer tien insluitings komplekse waarvan die gas-molekules polêr georden is. Deur gebruik te maak van Digtheidsfunksionele teorie (DFT) berekeninge (in die afwesigheid van die gasheer) het ons die inter-kanaal en wedersydse gas-gas interaksies tussen die gas molekules geëvalueer. Twee polêr geordende insluitingskomplekse ((1,4,7-sikloheksaan-1,2,4,5,7,8-heksaoksonaan)·CHCl3 en (2,4,6-(endolongifolyl)-1,3,5-trioksaan)·CDCl3) is uitgesonder uit die CSD soektog vir verdere studies saam met 2,7-dimetielokta-3,5-diyn-2,7-diol. Aanslag was gemaak om enige 1,2,4,5,7,8-heksaoksonaan en 1,3,5-trioksaan derivate te sintetiseer en vas te stel of die polêre ordensvermoë oor die familie van verbindings strek. Ons het daarin geslaag om drie nuwe polêr geordende insluitingskomplekse op te lewer met 2,7-dimetielokta-3,5-diyn-2,7-diol (Cl(CH3)3, BrC(CH3)3 en I(CH3)3), en sodoende die reeks uitgebrei na ses gaste wat polêr geordende insluitingskomplekse vorm. Net 1,4,7-sikloheksaan-1,2,4,5,7,8-heksaoksonaan kon gesintetiseer word en dit lewer twee polêr geordende insluitingskomplekse (CHCl3 en CHBr3 (nuut)). Drie 1,3,5-trioksane is gesintetiseer (die sikloheksiel, sikloheks-3-een-1-iel en siklopentiel derivate) en het nie enige oplosmiddels (gaste) ingesluit nie. Nietemin vorm hiedie 1,3,5-trioksane ook polêr geordende kristalle. Hierdie verbindings en insluitingskomplekse is geanaliseer deur middel van enkelkristal X-straal diffraksie om hul kristalstrukture te bepaal. Alle kristalstrukture was opgelos en verwerk tot voldoende akkuraatheid (behalwe vir 2,4,6-tri(siklopentiel)-1,3,5-trioxane) met geen wanorde in die gas molekuul posisies nie (waar van toepassing) en hul polêre ordensvermoë is ondersoek. As gevolg van groot verskille in hul molekulêre strukture, is hierdie verbindings afsonderlik bestudeer deur middel van molekulêre modellerings metodes (Digtheidsfunksionele teorie, molekulêre meganika, molekulêre dinamika en molekulêre stakings dinamika)

Host-guest dynamics in copper-based metal-organic frameworks

Thesis (PhD)--Stellenbosch University, 2017.ENGLISH ABSTRACT: A vast number of metal-organic framework materials (MOFs) and structures have been reported in the literature. These materials are of interest as they exhibit a wide range of remarkable properties such as porosity, magnetism, chromism, thermal expansion and dynamic phase-change behaviour. However, many of the reports do not include investigations of all these possible properties, which provides an opportunity to revisit such materials. This study reports three sets of related MOFs that were studied in order to gain insight into their properties and dynamic host-guest interactions. In the first section three isoreticular copper(II)glutarate based 3D MOFs, whose pore dimensions vary according to the length of the 4,4´-bipyridyl linkers, allows exploration of the effect of increasing pore dimensions on the sorption behaviour of the frameworks. These MOFs capture CO2 under supercritical conditions and retain the gas under ambient conditions. The retention of the CO2 makes it possible to model the positions of the molecules within the channels of the frameworks using single-crystal X-ray diffraction analysis (SCXRD). Comparison of the CO2 gas sorption isotherms with the trend in thermal evolution of the CO2 adducts provided insight into the dynamics of the host-guest interactions within the MOFs. Theoretical models constructed from crystallographic data were used to calculate framework electrostatic potential maps through DFT and semi-empirical methods. The maps yielded a detailed picture of the electrostatic interactions prevailing at the sorption sites, which shows an electrostatic complementarity between the sorption sites and the CO2 molecules for two of the MOFs. The δ+ carbon of the CO2 molecules interacts with the δ– carboxylate moieties of the framework. Furthermore, both δ– oxygen atoms of each of the CO2 molecules interact with several δ+ hydrogen atoms of the framework. This electrostatic complementarity between CO2 and the sorption site results in a strong interaction, which stabilises the gas within these MOFs. The second set of MOFs studied comprises two 3D Cu(II)-glutarate-based MOFs with flexible linkers, [Cu2(glu)2(bpa)] and [Cu2(glu)2(bpp)], that undergo spontaneous phase changes upon solvent loss at room temperature. These MOFs are an extension of the isoreticular series of the previous section. Using SCXRD, we show that the phase changes result in new narrow-channel phases, with a large reduction in solvent accessible volume as compared with the original wide-channel phases. Moreover, the [Cu2(glu)2(bpa)] MOF displays a stepped sorption isotherm upon CO2 sorption at RT. This is indicative of the framework reverting to the wide-channel phase. The positions of the CO2 molecules in the channels of the frameworks were determined using SCXRD analysis of crystals exposed to supercritical CO2. Finally, a scan of the potential energy surface using molecular mechanics was conducted to elucidate the mechanism by which the phase change occurs. This appears to be a direct enantiomeric conversion of the glutarate ligands as a result of structural constraints. The third section describes a one-dimensional porous coordination polymer (PCP) [Cu2(acetate)2(dptz)]n•2CHCl3, that possesses pleochroic properties, i.e. the crystals appear to have different colours depending on their orientation. Solvent exchange with acetonitrile and nitromethane reveals that crystals of this PCP are also solvatochromic. This allows the solvent exchange process to be monitored using optical microscopy with polarised light. The experiment revealed an unexpected double V-shaped pattern in the crystals, which could be explained using an overlay of the measured crystal facets with the crystal structure, along with modelling of crystal surface adsorption at the different crystal facets. Furthermore, we identified that the crystals must be growth twins subject to the double re-entrant corner effect.AFRIKAANSE OPSOMMING: Daar is 'n groot aantal metaal-organiese raamwerk materiale (MOFs) en strukture in die literatuur gerapporteer. Hierdie materiale is van belang aangesien dit 'n wye verskeidenheid van merkwaardige eienskappe soos porositeit, magnetisme, optiese, termiese uitsetting en dinamiese fase-verandering gedrag openbaar. Daar is egter baie publikasies wat nie die ondersoeke van al hierdie moontlike eienskappe behels nie, en bied dus 'n geleentheid aan om sulke materiaal te heroorweeg vir studie. Hierdie studie omhels drie stelle verwante MOFs wat gebestudeer word ten insig van hul materiaal eienskappe en dinamiese gasheer-gas interaksies. Die eerste artikel omhels drie iso-retikulêre Cu(II)-glutaraat-gebaseerde MOFs, waarvan die porie dimensies wissel na gelang van die 4,4-bipyridyl koppelingsligand lengte, om die effek van verhoging in porie dimensies op die sorpsie gedrag van die raamwerke te bestudeer. Hierdie MOFs neem CO2 op onder superkritiese kondisies en behou die gas onder omringende omstandighede. Die behoud van CO2 maak dit moontlik om die posisies van die molekules te modelleer binne die kanale van die raamwerke duer gebruik te maak van enkel-kristal X-straal diffraksie analise (SCXRD). Vergelyking van die CO2 gas sorpsie isoterme met die tendens in die termiese evolusie van die CO2 gevulde MOFs bied insig in die dinamika van die gasheer-gas interaksies binne die materiaale. Teoretiese modelle opgebou uit kristallografiese data word gebruik om raamwerk elektrostatiese potensiaal afbeelde te bereken deur gebruik te maak van DFT en semi-empiriese metodes. Die afbeelde lewer 'n gedetailleerde prent van die elektrostatiese interaksie wat heersend is by die sorpsie lokasies. Hierdie interaksies is elektrostatiese ooreenstemmend tussen die sorpsie lokasies en die CO2 molekules vir twee van die MOFs. Die + koolstof atoom van die CO2 molekules form 'n interaksie met die − karboksilaatgroep van die raamwerk. Boonop dit is daar 'n interaksie tussen beide − suurstof atome van die CO2 molekules en verskeie + waterstof atome van die raamwerk. Dit elektrostatiese komplementariteit tussen CO2 en die sorpsie lokasie lei tot 'n sterk interaksie wat die gas binne hierdie MOFs stabiliseer. Die tweede stel MOFs gebestudeer bestaanuit twee 3D Cu(II)-glutaraat-gebaseerde MOFs met buigsame koppelingsligande, [Cu2(glu)2(bpa)] en [Cu2(glu)2(bpp)], wat spontaan faseveranderinge ondergaan tydens verlies van die ingeslote oplosmiddel by kamer temperatuur. Hierdie MOFs is 'n uitbreiding van die iso-retikulêre reeks in die vorige afdeling. Die gebruik van enkel-kristal X-straal diffraksie wys dat die faseveranderinge lei tot nuwe smal-kanaal fases met 'n groot afname in gas toeganklik volume in vergelyking met die oorspronklike wye-kanaal fases. Verder vertoon die [Cu2(glu)2(bpa)] MOF 'n staps gewyse sorpsie isoterm vir CO2 by kamer temperatuur. Dit is 'n aanduiding dat die raamwerk terugkeer na die wye-kanaal fase. Die posisies van die CO2 molekules in die kanale van die raamwerke is bepaal met behulp van SCXRD analise van kristalle blootgestel aan superkritiese CO2. Ten slotte, 'n skandering van die potensiële energie oppervlak met behulp van molekulêre meganika is gedoen om die meganisme waardeur die faseverandering plaasvind uit te lig. As gevolg van strukturele beperkinge skyn dit na 'n direkte enantiomeriese omskakeling van die glutaraat ligande. In die derde deel bestudeer ons 1D poreuse koördinasie polymer (PCP) [Cu2(asetaat)2(dptz)]n•2ChCl3, wat besit veelvoudig kleur eienskappe, die kristalle het aansienlik verskillende kleure afhangend van die crystal se ruimtelike oriëntasie. Oplosmiddel verwisseling met acetonitril en nitro metaan onthul dat die kristalle van hierdie PCP ook oplosmiddel-verkleuring vertoon. Dit beslaan die moonlikheid om die oplosmiddel uitruilings proses te monitor deur gebruik te maak van optiese mikroskopie met gepolariseerde lig. Die eksperiment onthul 'n onverwagse tweeledige V-patroon in die kristalle. Hierdie waarneming kan verklaar word deur 'n samestelling van die afgemete crystal fasette bo-op die kristalstruktuur en die modellering van kristal-opervlak-adsorpsie op die verskillende Kristal fasette. Verder moet die kristalle onderhewig wees aan meervoudige deurgroeiing soos die dubbel-intrede hoek effek