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 255
- Downloads 0
PHARMACISTS' ATTITUDES AND PRACTICE TOWARDS DISPENSING ANTIBIOTICS WITHOUT A MEDICAL PRESCRIPTION (DAWMP). ARE PHARMACISTS DOING WELL?
Dispensing antibiotics without a medical prescription (DAwMP) is a critical issue worldwide especially in the countries such as Saudi Arabia, Jordan, and Egypt. Pharmacists knowledge, attitude and practices play a fundam...
EFFECT OF TERRORISM ON HEALTH AND ITS SOCIAL PROBLEMS
The National Action Plan for Non-Communicable Disease Prevention, Control and Health Promotion in Pakistan (NAP-NCD) fuses avoidance and control of cardiovascular illnesses (CVD) as a major aspect of a thorough and coord...
DEVELOPMENT OF CELL CULTURE SYSTEM FROM SELECTED TISSUES OF PANGAIUS HYPOPTHALMUS
Cell line provides a valuable biological tool for carrying out investigations into physiology, virology, toxicology, carcinogenesis, and transgenesis. The operation by which cells are grown under the control conditions,...
A CLINICAL STUDY ON ANTIBACTERIAL ACTIVITY OF TOOTHPASTES AGAINST DENTAL PLAQUE AND CARIES CAUSING BACTERIA
The present study was carried out to evaluate antibacterial activity of toothpastes, which were available in local market. A total 15 samples were collected for isolation of cariogenic bacteria. The bacterial strains wer...
CONTROL OF SUPPLEMENTARY IRRIGATION AND WATER REQUIREMENTS FOR DURUM WHEAT IN THE F’KIRINA PLAIN
Two regimes of water, rainfed and irrigated with respect to rainfall and the stages of cultivation were applied on two varieties: Gta-Dur and Vitron. The period (2014-2016) was characterized by a large variability in the...