Spectroscopic (FTIR, FT-Raman, 1H NMR and UV-Vis) and DFT/TD-DFT studies on cholesteno [4,6-b,c]-2′,5′-dihydro-1′,5′-benzothiazepine
Spectroscopic (FTIR, FT-Raman, 1H NMR and UV-Vis) and DFT/TD-DFT studies on cholesteno [4,6-b,c]-2′,5′-dihydro-1′,5′-benzothiazepine
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DOI：
10.1016/j.molstruc.2018.10.063
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发表时间：
2019-02-15
影响因子：
3.8
通讯作者：
Ahmad, Shabbir
中科院分区：
文献类型：
--
作者：
Alam, Mohammad Jane;Khan, Azhar U.;Ahmad, Shabbir
用密度泛函理论计算了具有药用活性的化合物Cholesteno[4，6-b，c]-2‘，5’-二氢-1‘，5’-苯并噻嗪(CHBT)的红外光谱、傅里叶变换拉曼光谱、核磁共振氢谱和紫外可见光谱，并与模拟的振动谱、质子谱和电子谱进行了比较，两者吻合较好。傅里叶变换红外光谱和傅里叶变换拉曼光谱中出现的谱带使用动画模式进行了高精度的指定。用6-311G(d，p)基组的TD-B3LYP/PCM方法计算得到的分子轨道数据，对紫外可见吸收带进行了归属。用GIAO-B3LY13/6-311G(d，p)/PCM方法对质子核磁共振信号峰进行了归属。用自然键轨道(NBO)方法研究了分子内的超共轭相互作用和电荷离域。用理论偶极矩、极化率和第一静态超极化率研究了该化合物的非线性光学行为。本文报道了在100-1000K温度范围内，由简谐力场计算得到的热力学函数(熵、热容和热焓)。此外，还给出了最高占据轨道、最低未占据分子轨道(HOMO-LUMO)分析、分子静电势(MEP)图、全局反应性描述符和凝聚或原子Fukui函数。(C)2018爱思唯尔B.V.保留所有权利。
The density functional theory calculations and spectroscopic characterization (FTIR, FT-Raman, H-1 NMR and ultraviolet visible) of the pharmaceutically active compound Cholesteno [4,6-b,c]-2',5'-dihydro-1',5'-benzothiazepine (CHBT) have been carried out The recorded Vibrational, proton NMR and electronic spectra have been compared with the simulated one and they are found in well agreement. The bands appearing in FTIR and FT-Raman spectra are assigned with great accuracy using animated modes. The ultraviolet visible (UV-Vis) absorption bands are assigned using molecular orbitals data obtained by TD-B3LYP/PCM calculations with 6-311G(d,p) basis set. Proton NMR signal peaks have been assigned using GIAO-B3LY13/6-311G(d,p)/PCM method. The hyperconjugative interactions and charge delocalization within the molecule have been studied using natural bond orbital (NBO) analysis. The non-linear optical (NLO) behavior of the present compound has been investigated using theoretical dipole moment, polarizability and first static hyperpolarizability values. The thermodynamic functions (entropy, heat capacity and enthalpy) obtained from harmonic force field calculations for the range of temperature 100-1000 K are reported. Moreover, highest occupied molecular orbital lowest unoccupied molecular orbital (HOMO-LUMO) analysis, molecular electrostatic potential (MEP) diagram, global reactivity descriptors and condensed or atomic Fukui Functions have been also presented. (C) 2018 Elsevier B.V. All rights reserved.