Spectroscopic analysis (FT-IR/FT-Raman), electronic (UV-visible), NMR and docking on 4-methoxyphenylboronic acid (4MPBA) by DFT calculation

被引：3
作者：
Sundari, S. [1 ]
Muthuraja, A. [1 ]
Chandra, S. [2 ]
Rajkumar, P. [3 ]
机构：
[1] Theivanai Ammal Coll Women Autonomous, Dept Phys, Villupuram 605602, Tamil Nadu, India
[2] Annamalai Univ, Dept Phys, Chidambaram, Tamil Nadu, India
[3] King Nandhivarman Coll Arts & Sci, Dept Phys, Thiruvannamalai, Tamil Nadu, India
来源：
MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2023年 / 755卷 / 01期
关键词：
FT-IR; FT-Raman; UV-visible analysis; H-1 & C-13 NMR; HOMO; LUMO; docking and antibacterial activity; DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATION; HOMO-LUMO; MOLECULAR-STRUCTURE; VIBRATIONAL ABSORPTION; NBO ANALYSIS; SPECTRA; IR; RECEPTOR;
D O I：
10.1080/15421406.2022.2100965
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A DFT (B3LYP) method with a 6-311 + G(d,p) basis set has been used for the geometric parameters NMR and UV-Vis analysis and for vibrational analysis of the 4-Methoxyphenylboronic acid (4MPBA). In the region of 4000-400cm(-1) and 3500-100cm(-1), respectively, experimental FT-IR and FT-Raman were obtained. The thermodynamic and energy of HOMO and LUMO were also presented. The chemical shifts of NMR H-1 & C-13 were compared with experimental data and calculated using the Gauge Independent Atomic Orbital (GIAO) method. Furthermore, the natural bond orbital (NBO) analysis was carried out in order to have an Intramolecular Charge Transfer (ICT) with the molecule.
引用
收藏
页码：23 / 40
页数：18
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