Affiliation:
1. Department of Physics Srimad Andavan Arts and Science College (Autonomous) Bharathidasan University Tiruchirappalli Tamilnadu 620005 India
2. Department of Physics Kongunadu College of Engineering and Technology (Autonomous) Thottiyam Tiruchirappalli Tamilnadu 621215 India
3. Department of Physics Arignar Anna Government Arts College Bharathidasan University Musiri Tiruchirappalli Tamilnadu 621211 India
Abstract
AbstractThe molecular structure and spectroscopic data of (2E)‐1‐(Anthracen‐9‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one are obtained from DFT (B3LYP) with 6‐31G(d,p) and 6‐31G+(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of potential energy distribution (PED) of the vibrational modes. Molecular parameters such as bond length and bond angle are calculated with the same level of theory. The intramolecular charge transfer is calculated by means of natural bond orbital analysis (NBO). Besides, the molecular electrostatic potential (MEP), HOMO ‐ LUMO, Fukui functions, RDG and ELF are performed. The biological effect is made on the basis of prediction of molecular docking results.
Subject
Condensed Matter Physics,General Materials Science,General Chemistry
Cited by
2 articles.
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