Significance of HOMO and LUMO studies on dye doped glycene lithium sulphate (GLS) crystals for non-linear optical applications

The ideal material that could have potential applications in non-linear optical (NLO) devices should possess the combination of large non-linear figure of merit for frequency conversion, high laser damage threshold, fast optical response time, wide phase matchable angle, architectural flexibility for molecular design and morphology, optical transparency and high mechanical strength. The stability of glycene lithium sulphate (GLS) single crystal has been improved by doping organic dyes. The structural, chemical, optical, mechanical and non-linear optical properties of the dye doped crystals have been analyzed with the characterization studies such as powder XRD, FT-IR, UV-Visible and SHG measurements, respectively. NMR, HOMO and LUMO energies have been performed by time dependent density functional theory (TD-DFT) approach. The Mulliken charge analysis indicates that the sulphur atoms of the benzene ring and the OH group attached to the ring are the main reactive centers of glycene lithium sulphate. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for glycene lithium sulphate have also been determined

Electronic structure investigations of 1-amino-2,6-dimethylpiperidine by NMR spectral studies by ab initio and DFT calculations

In this work, a combined experimental and theoretical study on molecular structure, vibrational spectra of 1-amino-2,6-dimethylpiperidine (ADP) has been reported. The FTIR and FT-Raman spectrum have been recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of ADP have been calculated by using ab initio/HF and density functional theory/B3LYP methods with 6-31+G(d,p) basis set. A detailed interpretation of the FTIR, FT-Raman, NMR spectra of ADP has also been reported. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted

Spectroscopic (FT-IR, FT-Raman and NMR) and NBO analysis of 3, 4-dimethylanisole by density functional method

Combined experimental and theoretical studies have been conducted on the molecular structure and vibrational, spectra of 3, 4-dimethyl anisole (DMA). The FT-IR and FT-Raman spectra of DMA have been recorded in the solid phase. The molecular geometry and vibrational frequencies of DMA in the ground state have been calculated by using the ab-initio Hartree-Fock (HF) and density functional methods (B3LYP) invoking 6-31+G (d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of DMA with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled HF approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamental is very small. The thermodynamic functions and atomic change of the title compound has also been performed at HF/B3LYP/6-31+G(d,p) level of theories. A detailed interpretation of the FT-IR, FT-Raman, NMR spectra of DMA has also been reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. The thermodynamic function of the title compound has also been performed at HF/6-31+G (d,p) and B3LYP/6-31+G (d,p) level of theories. Natural bond orbital analysis has been carried out to explain the change transfer or delocalization of change due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted

A PROSPECTIVE STUDY OF CLINICAL PROFILE OF STROKE IN A TERTIARY CARE HOSPITAL

ABSTRACTObjective: The objective of the work was to study the clinical profile of stroke in a tertiary care hospital.Methods: A prospective observational study on stroke was carried out for a period of 6-month (May 2015 to October 2015). A total of 241 inpatientsfrom Shri Preethi Hospital were incorporated in the study. The data were collected and evaluated by reviewing case files and patient interview.Result and Conclusion: Out of 241 patients, an incidence of ischemic stroke was found to be higher. The occurrence of stroke steeply rises with agewith male predominance. The burden of stroke tends to be more in rural, illiterate, and low socioeconomic status population. The study reveals riskfactors such as sedentary lifestyle, previous and family history of stroke, underlying disease like hypertension, diabetes. The circadian pattern in onsetshowed a significant peak in morning (6 am-12 pm) for Ischemic and afternoon (12 pm-6 pm) for hemorrhagic stroke. Topographic distribution ofcerebral infract and hemorrhage was found to be in parietal lobe and periventricular white matter, respectively. Mostly prescribed medication forischemic and hemorrhagic patients was antihypertensive and mannitol, respectively. The contraindication for thrombolytic therapy was found to below economic status and average delay in time of presentation to hospital. The study highlights the need for aggressive management of traditionalrisk factors, need for extensive work up in patient to find etiologies and need for more active interventions in community for the prevention of stroke.Keywords: Ischemic, Hemorrhagic, Circadian pattern, Antihypertensive

Leprosy post-exposure prophylaxis with single-dose rifampicin

_Objective:_ Leprosy post-exposure prophylaxis with single-dose rifampicin (SDRPEP) has proven effective and feasible, and is recommended by WHO since 2018. This SDR-PEP toolkit was developed through the experience of the leprosy postexposure prophylaxis (LPEP) programme. It has been designed to facilitate and standardise the implementation of contact tracing and SDR-PEP administration in regions and countries that start the intervention. _Results:_ Four tools were developed, incorporating the current evidence for SDRPEP and the methods and learnings from the LPEP project in eight countries. (1) th

Moth diversity of Tawang District, Arunachal Pradesh, India

This paper documents results of an expedition to Tawang district (Arunachal Pradesh) by the Zoological Survey of India, during the period 27th September 2009 to 15th October 2009. Field camps were established at two places i.e. Lumla and Zemmethang. From these two camps, collections of moths were made at various localities by installing light traps. During the survey, more than 250 morpho-species were collected, of which 102 species pertaining to 15 families were identified. The analysis of the fauna revealed that the moth fauna of the area is dominated by the family Geometridae, followed by Arctiidae, Drepanidae, Crambidae, Lymantriidae, Noctuidae, Uraniidae, Lasiocampidae, Sphingidae, Pyralidae, Zygaenidae, Bombycidae, Saturniidae, Pantheidae and Notodontidae

Laplace Adomian decomposition method for solving a fish farm model

In this work, a combined form of the Laplace transform method and the Adomian decomposition method is implemented to give an approximate solution of nonlinear systems of differential equations such as fish farm model with three components nutrient, fish and mussel. The technique is described and illustrated with a numerical example

A Numerical Study of Dissipative Chemically Reactive Radiative MHD Flow Past a Vertical Cone with Nonuniform Mass Flux

A computational model is presented to explore the properties of heat source, chemically reacting radiative, viscous dissipative MHD flow of an incompressible viscous fluid past an upright cone under inhomogeneous mass flux. A numerical study has been carried out to explore the mass flux features with the help of Crank-Nicolson finite difference scheme. This investigation reveals the influence of distinct significant parameters and the obtained outputs for the transient momentum, temperature and concentration distribution near the boundary layer is discussed and portrayed graphically for the active parameters such as the Schmidt number Sc, thermal radiation Rd, viscous dissipation parameter […], chemical reaction parameter […], MHD parameter M and heat generation parameter ]…]. The significant effect of parameters on shear stress, heat and mass transfer rates are also illustrated

CLINICAL MANIFESTATIONS OF JUVENILE IDIOPATHIC ARTHRITIS IN TAMILNADU

  Objective: The objective was to study the functional disability, and clinical manifestations in children diagnosed with juvenile idiopathic arthritis (JIA) in Bhavani town, Tamil Nadu. JIA is a mixed group of disorders among various populations with various clinical manifestations. We have carried out a study herein the data presented.Methods: Patient's diagnosis of arthritis with an age group of 10-15 years presenting to tertiary care hospital, Bhavani town, Tamil Nadu for a period of 4 months in the year of 2013-2014. A retrospective study have been conducted and reclassified as JIA based on the International League of Association for Rheumatology (ILAR) JIA diagnostic criteria.Results: Totally 45 patients with arthritis at age of 10-15 years were evaluated during a period of 6 months at the hospital. These patients were further analyzed by ILAR JIA criteria. Average age of disease onset among 15 patients (33.33%) were 6 years with an average age at first visit to the hospital being 7 years and with a male to female ratio of 2:4. Polyarticular rheumatoid factor (RF) negative JIA, at 44.5% was the most frequent type of chronic arthritis encountered. 4.5% polyarticular RF was positive and JIA. 17.7% diagnoses with psoriatic arthritis among the population.Conclusion: Polyarticular RF negative which was the subtype in JIA was found to be high at Bhavani town, Tamil Nadu. There is a need to elucidate environmental factors of JIA in this region.Keywords: Juvenile idiopathic arthritis, Bhavani town, Clinical manifestations, International League of Association for Rheumatology, Rheumatoid factor