Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram-695 015, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Dec;116:574-83. doi: 10.1016/j.saa.2013.07.100. Epub 2013 Aug 7.
FT-Raman and IR spectra of the nonlinear optical active crystal, 4,4-Dimethyl Benzophenone (4DMBP) have been recorded and analyzed The equilibrium geometry, harmonic vibrational wavenumbers of 4DMBP investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The calculated hyperpolarizability value shows the nonlinear optical activity of the molecule. The value of HOMO-LUMO energy, Mulliken and the natural charges are calculated and analyzed. The Natural bond orbital analysis confirms the occurrence of intramolecular charge transfer interaction.
FT-Raman 和 IR 光谱的非线性光学活性晶体，4,4-二甲基二苯甲酮（4DMBP）已被记录和分析。平衡几何形状，4DMBP 的谐波振动波数与密度泛函理论（DFT）方法的帮助下进行了研究。振动光谱的分配已经完成了与帮助下的正则坐标分析（NCA）以下的比例量子力学力场方法（SQMFF）。计算的双折射值表明分子的非线性光学活性。HOMO-LUMO 能量，Mulliken 和自然电荷的值进行了计算和分析。自然键轨道分析证实了分子内电荷转移相互作用的发生。
