THEORETICAL INVESTIGATIONS ON MOLECULAR STRUCTURE, HOMO, LUMO, NBO ANALYSIS AND HYPERPOLARIZABILITY CALCULATIONS OF MONO AND EXTENDED-TETRATHIAFULVALENES (MONO/EX-TTFS)
Journal Title: Indo American Journal of Pharmaceutical Sciences - Year 2018, Vol 5, Issue 4
Abstract
The optimized molecular structure of (Mono/ex-TTFs) 1-4 has been investigated theoretically using Gaussian 09 software package. This theoretical calculation was carried out by density functional theory (DFT) using B3LYP with 6-31G (d,p) basis set. The stability of the molecule arising from hyper-conjugative interaction and load delocalization has been analyzed using NBO analysis. The HOMO and LUMO energies were also evaluated for these molecules to demonstrate the chemical stability. First and second hyperpolarizability are calculated in order of their role in non-linear optics. Molecular electrostatic potential and all other calculations were performed by the same method cited above. Keywords: tetrathiafulvalenes; density functional theory; computational chemistry; electronic structure; quantum chemical calculations.
Authors and Affiliations
Tahar Abbaz*, Amel Bendjeddou and Didier Villemin .
Keywords
Related Articles
- EP ID EP279094
- DOI -
- Views 244
- Downloads 0
PREPARATION AND EVALUATION OF STARCH ACETATEGLICLAZIDE MICROPARTICULATE DRUG DELIVERY SYSTEMS FOR ORAL CONTROLLED RELEASE: INVITRO STUDIES
Recently much emphasis is being laid on the development of microparticulate DDS in preference to single unit systems because of their potential benefits such as increased bioavailability, reduced risk of systemic toxicit...
FORMULATION, EVALUATION AND OPTIMIZATION OF FLOATING MATRIX TABLETS OF CARVEDILOL
Bilayer floating tablets were prepared by direct compression using HPMC K100M and Ethyl cellulose as the release controlling polymers and sodium bicarbonate as a gas generating agent. The optimum concentrations of the ab...
ANALYTICAL METHOD DEVELOPMENT AND VALIDATION FOR THE ESTIMATION OF TRABECTEDIN IN BULK AND PARENTERAL DOSAGE FORM BY RP-HPLC
A new RP-HPLC method for the quantitative determination of Trabectedin was developed and validated as per ICH guidelines. The drugs were injected into Zorbax SB, C18,(150x4.6mm); 3.5µm column maintained at ambient temper...
RELATIONSHIP OF TESTOSTERONE WITH BODY MASS INDEX IN INFERTILE MALES IN LOCAL COMMUNITY
Objective: To determine the relationship of high BMI to testosterone levels in infertile men. Material and Method: It is a study by cross-sectional carried out from May 2016 to May 2017. The size of sample was 250 males...
AN EPIDEMIOLOGICAL STUDY OF HAEMODIALYSIS PATIENTS IN A TERTIARY CARE SOUTH INDIAN TEACHING HOSPITAL
Kidney transplantation in India is limited by the lack of cadaveric donors, limited availability of suitable livingrelated donors and economic factors. Thus the majority of patients with renal failure remain dialysis dep...