Savithiri S, Arockia doss M, Rajarajan G, Thanikachalam V, Bharanidharan S, Saleem H
Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:782-92. doi: 10.1016/j.saa.2014.09.095. Epub 2014 Sep 28.
In this study, the molecular structure and vibrational spectra of 3t-pentyl2r,6c-diphenylpiperidin-4-one thiosemicarbazone (PDPOTSC) were studied. The ground-state molecular geometry was ascertained by using the density functional theory (DFT)/B3LYP method using 6-31++G(d,p) as a basis set. The vibrational (FT-IR and FT-Raman) spectra of PDPOTSC were computed using DFT/B3LYP and HF methods with 6-31++G(d,p) basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED⩾10%) of the vibrational modes, calculated with scaled quantum mechanics (SQM) methods PQS program. The electrical dipole moment (μ) and first hyperpolarizability (βo) values have been computed using DFT/B3LYP and HF methods. The calculated result (βo) shows that the title molecule might have nonlinear optical (NLO) behavior. Atomic charges of C, N, S and molecular electrostatic potential (MEP) were calculated using B3LYP/6-31G++(d,p). The HOMO-LUMO energies were calculated and natural bonding orbital (NBO) analysis has also been carried out.
在本研究中，对3t - 戊基2r,6c - 二苯基哌啶 - 4 - 酮硫代半卡巴腙（PDPOTSC）的分子结构和振动光谱进行了研究。通过使用密度泛函理论（DFT）/B3LYP方法，以6 - 31++G(d,p)为基组确定了基态分子几何结构。使用DFT/B3LYP和HF方法以及6 - 31++G(d,p)基组计算了PDPOTSC的振动（傅里叶变换红外光谱和傅里叶变换拉曼光谱）光谱。基于使用标度量子力学（SQM）方法PQS程序计算的振动模式的总能量分布（TED⩾10%）对基本振动进行了归属。使用DFT/B3LYP和HF方法计算了电偶极矩（μ）和第一超极化率（βo）值。计算结果（βo）表明标题分子可能具有非线性光学（NLO）行为。使用B3LYP/6 - 31G++(d,p)计算了C、N、S的原子电荷和分子静电势（MEP）。计算了最高占据分子轨道 - 最低未占据分子轨道（HOMO - LUMO）能量并进行了自然键轨道（NBO）分析。
