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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid
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DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid

机译：DFT分析2-（环己基氨基）乙烷磺酸的分子结构，振动光谱和电子光谱

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摘要

The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm(-1) and 4000-50 cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. H-1 and C-13 NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (beta) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule. (C) 2014 Elsevier B.V. All rights reserved.
机译：2-（环己基氨基）乙烷磺酸的FTIR和FT-拉曼光谱分别记录在4000-400 cm（-1）和4000-50 cm（-1）区域。使用Hartee-Fock和密度泛函方法（B3LYP），使用相关一致极化价双zeta（cc-pVDZ）基组和6-311 ++ G（d），计算基态分子的结构和光谱数据。 ，p）基础集。优化了最稳定的构象异构体，并据此确定了结构和振动参数。完整分配是根据振动模式的势能分布（PED）进行的，该势能分布是使用振动能量分布分析（VEDA）4程序计算的。利用观察到的FTIR和FT-Raman数据，对化合物进行了完整的振动分配和基本模式的分析。使用Hartee-Fock和密度泛函方法，使用cc-pVDZ基集计算热力学性质和原子电荷并进行比较。计算出的HOMO-LUMO能隙表明分子内发生了电荷转移。使用包括原子轨道的量规（GIAO）计算分子的H-1和C-13 NMR化学位移，并将其与实验结果进行比较。使用自然键轨道（NBO）分析了超共轭相互作用，电荷离域引起的分子稳定性。使用DFT计算来计算分子的一阶超极化率（β）和分子静电势（MEP）。计算基于电子密度的局部反应性描述符（例如Fukui函数）以解释分子中的化学反应性位点。 （C）2014 Elsevier B.V.保留所有权利。

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