Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 May 15;109:173-8. doi: 10.1016/j.saa.2013.02.024. Epub 2013 Feb 27.
Nonlinear optical active L-Argininum Perchlorate single crystals are grown by slow evaporation technique. The second-order NLO properties of the molecule are studied by Kurtz-Perry powder technique. FT-IR, FT-Raman spectra have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability have been calculated with the aid of density functional theoretical method. The NBO analysis explains the intramolecular interactions, electron densities within the molecule. It also confirms the presence of weak intermolecular C-H···O hydrogen bonding in the molecule. The blue-shift in CH stretching wavenumbers is due to the C-H···O hydrogen bonding. The Mulliken population analysis on atomic charges and the HOMO, LUMO energies were also calculated.
采用缓慢蒸发技术生长出非线性光学活性 L-精氨酸高氯酸盐单晶。采用 Kurtz-Perry 粉末技术研究了分子的二阶 NLO 性质。记录并分析了 FT-IR、FT-Raman 光谱。借助密度泛函理论方法计算了平衡几何形状、振动波数和一阶超极化率。NBO 分析解释了分子内相互作用、分子内的电子密度。它还证实了分子间存在较弱的 C-H···O 氢键。CH 伸缩振动频率的蓝移是由于 C-H···O 氢键的存在。还计算了原子电荷的 Mulliken 布居分析以及 HOMO、LUMO 能量。
