Does Self Efficacy Moderate the Relationship between Knowledge Sharing and Organizational Citizenship Behavior? (A quantitative Research in Civil Secretariat Quetta)

The aim of this investigation is to look at the relationship between Knowledge sharing and Organizational citizenship behavior in Civil Secretariat Quetta. Study also aims to determine the influence of Self-efficacy as a moderator in between the Knowledge sharing and Organizational citizenship behavior relationship. First from random sampling 4 sections (Information technology, youth affair, planning and development and culture, archive and tourism) were nominated out of 39 and then convenience sampling was used to collect data from the respondents. Method for the collection of data was well established questionnaire. Collected data was analyzed by using SPSS version 21.0. To check the reliability Cronbach alpha test was applied. Correlation, Multiple regression test was also applied. Results indicate that the relations among the variables are significantly positive. Knowledge sharing significantly influences Organizational citizenship behavior. Multiple regression test reveals that Self-efficacy has significant impact on and boosts the relation of Knowledge sharing and Organizational citizenship behavior

Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties

A donor–π–acceptor type series of Triphenylamine–dicyanovinylene-based chromophores (DPMN1–DPMN11) was designed theoretically by the structural tailoring of π-linkers of experimentally synthesized molecules DTTh and DTTz to exploit changes in the optical properties and their nonlinear optical materials (NLO) behaviour. Density functional theory (DFT) computations were employed to understand the electronic structures, absorption spectra, charge transfer phenomena and the influence of these structural modifications on NLO properties. Interestingly, all investigated chromophores exhibited lower band gap (2.22–2.60 eV) with broad absorption spectra in the visible region, reflecting the remarkable NLO response. Furthermore, natural bond orbital (NBO) findings revealed a strong push–pull mechanism in DPMN1–DPMN11 as donor and π-conjugates exhibited positive, while all acceptors showed negative values. Examination of electronic transitions from donor to acceptor moieties via π-conjugated linkers revealed greater linear (〈α〉 = 526.536–641.756 a.u.) and nonlinear (βtot = 51 313.8–314 412.661 a.u.) response. It was noted that the chromophores containing imidazole in the second p-linker expressed greater hyperpolarizability when compared with the ones containing pyrrole. This study reveals that by controlling the type of π-spacers, interesting metal-free NLO materials can be designed, which can be valuable for the hi-tech NLO applications

Novel acridine-based thiosemicarbazones as ‘turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study

New thiosemicarbazide-linked acridines 3a–c were prepared and investigated as chemosensors for the detection of biologically and environmentally important anions. The compounds 3a–c were found selective for fluoride (F−) with no affinity for other anions, i.e. −OAc, Br−, I−, HSO4−, SO42−, PO43−, ClO3−, ClO4−, CN− and SCN−. Further, upon the gradual addition of a fluoride anion (F−) source (tetrabutylammonium fluoride), a well-defined change in colour of the solution of probes 3a–c was observed. The anion-sensing process was studied in detail via UV–visible absorption, fluorescence and 1H-NMR experiments. Moreover, during the synthesis of acridine probes 3a–c nickel fluoride (NiF2), a rarely explored transition metal fluoride salt, was used as the catalyst. Theoretical studies via density functional theory were also carried out to further investigate the sensing and anion (F−) selectivity pattern of these probes

Co-infections, secondary infections, and antimicrobial use in patients hospitalized with COVID-19 during the first five waves of the pandemic in Pakistan; findings and implications

Background: COVID-19 patients are typically prescribed antibiotics empirically despite concerns. There is a need to evaluate antibiotic use among hospitalized COVID-19 patients during successive pandemic waves in Pakistan alongside co-infection rates. Methods: Retrospective review of pa-tient records among five tertiary care hospitals during successive waves. Data collected from confirmed COVID-19 patients during first five waves. Results: 3,221 patients were included. The majority were male (51.53%), resident in urban areas (56.35%) and aged >50 years (52.06%). Cough, fever, and sore throat were clinical symptoms in 20.39%, 12.97% and 9.50% respectively. 23.62% of COVID-19 patients presented with typically mild disease and45.48% with moderate disease. High prevalence of antibiotic prescribing (89.69%), averaging 1.66 antibiotics per patient despite only 1.14% bacterial co-infections and 3.14% secondary infections. Antibiotics use significantly in-creased with increasing severity, elevated WBCs and CRP levels, need for oxygen and admittance to ICUs; however, decreased significantly after the second wave (p < 0.001). Commonly prescribed antibiotics were piperacillin plus enzyme inhibitor (20.66%), azithromycin (17.37%) and mero-penem (15.45%). Common pathogens were Staphylococcus aureus (24.19%) and Streptococcus pneumoniae (20.96%). The majority of the prescribed antibiotics (93.35%) were from WHO “Watch” category. Conclusion: Excessive prescribing of antibiotics is still occurring among COVID-19 patients in Pakistan; however, rates are reducing. Urgent measures are needed for further reduc-tions

Introducing the various electron withdrawing functions in trigging the optical nonlinearity of benzodithiophene based chromophores: A quantum chemical approach

The nonlinear optical (NLO) characteristics exhibited by organic compounds hold significant value in the realm of photonics and optoelectronics applications. Herein, the Density Functional Theory method at MPW1PW91/6-311G (d,p) functional was utilized to evaluate the electronic and NLO behavior of novel compounds i.e., MTPBR1 having A-π-D-π-A and MTPBD2-MTPBD9 with D1-π-D2-π-A configurations. Quantum chemical computations revealed that structural tailoring of all the designed chromophores demonstrate reduced bandgaps with greater absorption properties than MTPBR1. The efficacy of charge transfer from the donor to the acceptor through a spacer was investigated using frontier molecular orbitals calculations. These calculations were substantiated by analyses of density of states and transition density matrices. Natural bonding orbitals indicated molecular stability in designed molecules due to hyper-conjugative interactions and extended conjugation. Among all the derivatives, MTPBD8 exhibited the lowest energy bandgap (1.891 eV) with bathochromic shift of 723.868 nm in chloroform and 546.688 nm in gaseous phase, and the highest global softness of 0.529 eV−1. MTPBD5 displayed the highest dipole moment (µtot) at 22.815 D. MTPBD2, MTPBD3, MTPBD5 and MTPBD8 demonstrated consistent linear polarizability 〈α〉 at 3.4 × 10−22 esu. Notably, MTPBD8 calculated the highest first and second hyperpolarizability (βtot, γtot) at 9.6 × 10–27 and 4.302 × 10−32 esu, respectively. To conclude, the novel chromophores, particularly MTPBD8, showed remarkable NLO properties, demonstrating their potential use in advanced nonlinear optical devices

Structural tailoring via end-capped acceptors of thiophene-based C-shaped non-fullerene compounds with A-π-A backbone for the exploration of photovoltaic response

In the current era, non-fullerene based electron acceptors show remarkable contribution to develop organic solar cells (OSCs) with maximum possible efficiency via improving their optoelectronic properties. Thus, in current report, eight novel A-π-A type dithieno[3,2-b:2′,3′-d]thiophene (DTh) core-based C-shaped non-fullerene acceptors (ETMM1–ETMM8) were designed theoretically by taking ETMMR as reference to achieve highly proficient photovoltaic materials. Hence, a comprehensive density functional theory (DFT) analysis was accomplished by employing B3LYP level in conjunction with 6-311G(d,p) basis set to determine the enhancement of optical as well as photochemical response. Whereas time-dependent density functional theory (TD-DFT) approach was used for excited state calculations of all the investigated chromophores (ETMMR and ETMM1–ETMM8). So, the influence of structural tailoring via end-capped acceptors modifications was explored by utilizing various quantum chemical analyses such as: transition density matrix (TDM), HOMO–LUMO band gap, density of states (DOS), UV–Vis, binding energy (Eb), global reactivity parameters (GRPs), molecular electrostatic potential (MEP) and open circuit voltage (Voc). Remarkably, all the derivatives (ETMM1–ETMM8) exhibited comparable results with that of the reference chromophore (ETMMR). The results of UV–Vis analysis in chloroform solvent fall in the following order for all the modified chromophores: ETMM5 > ETMM3 > ETMM8 > ETMM4 > ETMM7 > ETMM2 > ETMM6 > ETMM1, which demonstrated maximum red shift in ETMM5 (785.257 eV). Fascinatingly, lowest excitation energy (1.579 eV) as well as binding energy (0.319 eV) along with minimum HOMO/LUMO band gap (1.898 eV) suggested ETMM5 as an excellent candidate for high performance OSCs. Concludingly, all the results indicated that modification of end-capped acceptors is an effective alternative approach to obtain desirable optoelectronic properties

Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

Abstract Fullerene free organic chromophores are widely utilized to improve the efficacy of photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) via end-capped redistribution of donor moieties by keeping the same π-bridge and central acceptor unit for organic solar cells (OSCs). To analyze the photovoltaic characteristics of these derivatives, DFT estimations were accomplished at B3LYP/6–311 G (d,p) functional. Different investigations like frontier molecular orbital (FMO), absorption spectra (UV–Vis), density of states (DOS), binding energy (Eb), open circuit voltage (V oc ), and transition density matrix (TDMs) were performed to examine the optical, photophysical and electronic characteristics of afore-mentioned chromophores. A suitable band gap (∆E = 2.723–2.659 eV) with larger bathochromic shift (λ max = 554.218–543.261 nm in acetonitrile) was seen in TAZD1-TAZD5. An effective charge transference from donor to acceptor via spacer was observed by FMO analysis which further supported by DOS and TDM. Further, lower binding energy values also supported the higher exciton dissociation and greater CT in TAZD1-TAZD5. Among all the designed chromophores, TAZD5 exhibited the narrowest E gap (2.659 eV) and maximum red-shifted absorption in solvent as well as gas phase i.e. 554.218 nm and 533.219 nm, respectively which perhaps as a result of the phenothiazine-based donor group (MPT). In a nutshell, all the tailored chromophores can be considered as efficient compounds for promising OSCs with a good V oc response, interestingly, TAZD5 is found to be excellent chromophores as compared to all these designed compounds