自然键轨道
分子内力
分子几何学
化学
基准集
计算化学
轨道能级差
粘结长度
分子轨道
分子
蒽
分子振动
密度泛函理论
立体化学
光化学
有机化学
作者
Rajendran Vijayakumar,Arangarajan Viji,K. Vanasundari,Vadivel Balachandran,Antony Prabhu Arockia Dass
标识
DOI:10.1002/crat.202300150
摘要
Abstract The 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.
科研通智能强力驱动
Strongly Powered by AbleSci AI