Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Aug;79(3):486-96. doi: 10.1016/j.saa.2011.03.018. Epub 2011 Apr 2.
A systematic vibrational spectroscopic assignment and analysis of benzohydrazide (BH) has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations--ab initio (RHF) and hybrid density functional methods (B3LYP and B3PW91) performed with 6-31G(d,p) and 6-311++G(d,p) basis sets. Molecular equilibrium geometries, electronic energies, IR intensities, harmonic vibrational frequencies, depolarization ratios and Raman activities have been computed. Potential energy distribution (PED) and normal mode analysis have also been performed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λ(max) were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters and absorption wavelengths were compared with the experimental data. The interactions of carbonyl and hydrazide groups on the benzene ring skeletal modes were investigated.
采用傅里叶变换红外光谱（FTIR）和傅里叶变换拉曼光谱（FT-Raman）数据，对苯甲酰肼（BH）进行了系统的振动光谱赋值和分析。通过电子结构计算——使用 HF 方法和密度泛函理论（B3LYP 和 B3PW91），并辅以 ab initio（RHF）方法，在 6-31G(d,p)和 6-311++G(d,p)基组上进行了振动分析。计算了分子平衡几何形状、电子能量、IR 强度、谐振动频率、去偏振比和拉曼活性。还进行了势能分布（PED）和正则模式分析。根据实验的 IR 和 Raman 光谱提出了建议的分配方案，并对观察到的光谱进行了完整的分配。还记录了化合物的紫外-可见光谱，并通过时间相关密度泛函理论（TD-DFT）方法确定了 HOMO 和 LUMO 能量和 λ(max)等电子性质。比较了几何形状、热力学参数和吸收波长与实验数据。研究了苯环骨架模式上羰基和酰肼基团的相互作用。
