Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid
Molecular structure, vibrational, UV, NMR, HOMO-LUMO, MEP, NLO, NBO analysis of 3,5 di tert butyl 4 hydroxy benzoic acid
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DOI：
10.1016/j.molstruc.2016.05.008
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发表时间：
2016-09-15
影响因子：
3.8
通讯作者：
Gadheeja, S.
中科院分区：
文献类型：
--
作者：
Mathammal, R.;Sangeetha, K.;Gadheeja, S.
本文报道了3，5-二叔丁基-4-羟基苯甲酸的分子结构和振动光谱的实验和理论研究。采用B3 LYP泛函和6-31 + G（d，p）基组对标题化合物的性质进行了量子化学计算.使用傅里叶变换红外光谱（FT-IR）在4000-400 cm（-1）区域记录IR光谱。在基组上对计算出的简正模进行了振动归属。由C-13和H-1 NMR（核磁共振）分析计算的各向同性化学位移也显示出与实验观察良好的一致性。化合物的理论UV-Vis光谱用于研究可见光吸收最大值（λ max）。静电势面（MEP）作图法解释了药物的构效关系，为药物的质量控制和药物与受体的相互作用提供了有价值的信息。分析了Mullikan电荷、HOMO（Highest Occupied Molecular Orbital）- LUMO（Lowest Occupied Molecular Orbital）能量。计算了HOMO-LUMO能隙和其它相关的分子性质。自然键轨道（NBO）分析用于研究分子体系中各种分子内和分子间的相互作用。在B3 LYP/6-31 + G（d，p）水平上计算了标题化合物的偶极矩（μ）、极化率（α（tot））和分子一级超极化率（β）等非线性光学性质. (C)© 2016 Elsevier B. V.版权所有。
In this study, we report a combined experimental and theoretical study on molecular structure and vibrational spectra of 3,5 di tert butyl 4 hydroxy benzoic acid. The properties of title compound have been evaluated by quantum chemical calculation (DFT) using B3LYP functional and 6-31 + G (d, p) as basis set. IR Spectra has been recorded using Fourier transform infrared spectroscopy (FT-IR) in the region 4000-400 cm(-1). The vibrational assignment of the calculated normal modes has been made on the basis set. The isotropic chemical shifts computed by C-13 and H-1 NMR (Nuclear Magnetic Resonance) analyses also show good agreement with experimental observations. The theoretical UV-Vis spectrum of the compound are used to study the visible absorption maxima (lambda max). The structure activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug receptor interactions. The Mullikan charges, HOMO (Highest Occupied Molecular Orbital) - LUMO (Lowest Unoccupied Molecular Orbital) energy are analyzed. HOMO-LUMO energy gap and other related molecular properties are also calculated. The Natural Bond Orbital (NBO) analysis is carried out to investigate the various intra and inter molecular interactions of molecular system. The Non-linear optical properties such as dipole moment (mu), polarizability (alpha(tot)) and molecular first order hyperpolarizability (beta) of the title compound are computed with B3LYP/6-31 + G (d,p) level of theory. (C) 2016 Elsevier B.V. All rights reserved.