Hirshfeld surface analysis, interaction energy calculation and spectroscopical study of 3-chloro-3-methyl-r(2),c(6)-bis(p-tolyl)piperidin-4-one using DFT approaches

被引：33
|
作者：
Arulraj, R. [1 ]
机构：
[1] Natl Univ Singapore, Dept Elect & Comp Engn, Singapore 117583, Singapore
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1248卷
关键词：
DFT; B3LYP/6-311++; G(d; p); HOMO-LUMO; Vibrational spectra; Hirshfeld surface analysis; Interaction energy calculation; FT-IR; VIBRATIONAL-SPECTRA; CRYSTAL-STRUCTURES; PIPERIDINE; FREQUENCIES; COMPLEXES; RAMAN; XRD; NBO; HF;
D O I：
10.1016/j.molstruc.2021.131483
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The optimized molecular structure, vibrational frequencies, and related vibrational assignments of 3-chloro-3-methyl-r(2),c(6)-bis(p-tolyl)piperidine-4-one (CMTP) have been studied experimentally and the-oretically using the Density Functional Theory (DFT) technique. The experimental bands were assigned and analyzed using the DFT technique B3LYP/6-311 ++ G(d,p) based on the scaled theoretical wavenum-ber. hyperconjugative interactions contribute to stability, which leads to NLO activity and Natural Bond Orbital (NBO) analysis was used to investigate charge delocalization. Charge transfer occurs within the molecule, according to the estimated HOMO and LUMO energies. The Hirshfeld surfaces of CMTP were illustrated and discussed, including d(i), d(e), d(norm), shape index, and curvedness. The interaction energies and energy frames were computed and analyzed in detail. (C) 2021 Elsevier B.V. All rights reserved.
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页数：15
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