Evaluation of experimental and computational studies and docking studies of (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl) prop-2-en-1-one using a DFT method

被引：1
|
作者：
Viji, A. [1 ]
Sivaprakash, P. [2 ]
Vijayakumar, R. [3 ]
Balachandran, V. [4 ]
Bathula, Chinna [5 ]
Kim, Hyun-Seok [5 ]
Kim, Ikhyun [2 ]
机构：
[1] Kongunadu Coll Engn & Technol Autonomous, Dept Phys, Tiruchirappalli 621215, India
[2] Keimyung Univ, Dept Mech Engn, Daegu 42601, South Korea
[3] Bharathidasan Univ, Srimad Andavan Arts & Sci Coll Autonomous, Dept Phys, Tiruchirappalli 620005, India
[4] Bharathidasan Univ, Arignar Anna Govt Arts Coll, Dept Phys, Tiruchirappalli 621211, India
[5] Dongguk Univ Seoul, Div Elect & Elect Engn, Seoul 04620, South Korea
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2025年 / 1321卷
基金：
新加坡国家研究基金会;
关键词：
Molecules; Docking; Anthracene; ADMET; Vibrational spectra; DFT; RDG; FT-RAMAN; IR; DESIGN; ENERGY;
D O I：
10.1016/j.molstruc.2024.140002
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：
This study presents both experimental and computational analyses of the molecular structure, electronic properties, and other characteristics of (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl)prop-2-en-1-one E )-1-(anthracen-9-yl)-3-(4-bromophenyl)prop-2-en-1-one (ANC2). The density functional theory (DFT) method, known for its cost-effectiveness, was employed to optimize the molecular structure and calculate structural properties using the B3LYP functional with the 6-31+G +G and 6-31 G basis sets. Vibrational spectra were analyzed, with precise assignments made based on potential energy distribution, showing high agreement between measured and computed spectra. Additionally, the study explores the chemopreventive properties of the compound and includes spectral and quantum chemical calculations, as well as tests such as RDG, HOMO-LUMO, ELF, MEP, ADMET, and MAC.
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页数：14
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