Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb 15;87:86-95. doi: 10.1016/j.saa.2011.11.013. Epub 2011 Nov 18.
Quantum mechanical calculation of optimized parameters, vibrational wavenumbers and energies of (E)-1-4-nitrobenzylidenethiocarbonohydrazide ((E)-1-4-NBTCH) was carried out using Hatree Fock (HF) with 6-31G(d,p), 6-311G(d,p) basis sets and density functional theory (DFT) with 6-31G(d,p) basis set. The optimized geometrical parameters obtained by HF and DFT are in better agreement with analogues single XRD data. The vibrational wavenumbers were calculated and the complete assignments were performed on the basis of total energy distribution (TED), calculated with scaled quantum mechanical (SQM) method. The electrical dipole moment (μ) and first hyperpolarizability (β(0)) values have been computed using ab initio and DFT quantum mechanical calculation. The calculated results (β(0)) show that the title molecule might have nonlinear optical (NLO) behaviour. The total energy, dipole moment and rotational constant are reported for the title molecule. The HOMO-LUMO energies were calculated and natural bonding orbital (NBO) analysis has also been carried out.
采用 HF 方法（基组：6-31G(d,p)、6-311G(d,p)）和 DFT 方法（基组：6-31G(d,p)）对（E）-1-4-硝基苯亚甲基硫代碳酰肼（（E）-1-4-NBTCH）的优化参数、振动波数和能量进行了量子力学计算。HF 和 DFT 得到的优化几何参数与类似的单 XRD 数据更吻合。基于总能量分布（TED），采用标度量子力学（SQM）方法计算了振动波数，并进行了完整的分配。采用从头算和 DFT 量子力学计算计算了电偶极矩（μ）和第一超极化率（β（0））值。计算结果（β（0））表明，标题分子可能具有非线性光学（NLO）行为。报道了标题分子的总能量、偶极矩和转动常数。计算了 HOMO-LUMO 能量，并进行了自然键轨道（NBO）分析。
