Department of Physics, Bishop Moore College, Mavelikara, Alappuzha 690110, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jan;78(1):113-21. doi: 10.1016/j.saa.2010.09.007. Epub 2010 Sep 17.
The near-infrared Fourier transform (NIR-FT) Raman and Fourier transform infrared (FT-IR) spectral analyses of 2,6-bis(benzylidene)cyclohexanone (BBC) molecule, a potential drugs for the treatment of P388 leukemia cells, were carried out along with density functional computations. The optimized geometry of BBC using density functional theory shows that the energetically favored chair conformation is not observed for central cyclohexanone ring and is found to possess a nearly 'half chair' conformation and shows less expansion of the angles and more rotation about the bonds. The existence of intramolecular C-H⋯O improper, blue-shifted hydrogen bond was investigated by means of the NBO analysis. The lowering of carbonyl stretching vibration can be attributed to the mesomeric effect and the π-orbital conjugation induced by the unsaturation in the α-carbon atoms and co-planarity of the (-CH=C-(C=O)-C=CH-) group.
采用密度泛函理论对 2,6-双(亚苄基)环己酮（BBC）分子进行了近红外傅里叶变换（NIR-FT）拉曼和傅里叶变换红外（FT-IR）光谱分析，BBC 是一种有潜力用于治疗 P388 白血病细胞的药物。计算结果表明，优化后的 BBC 分子的中环己酮环没有呈现出能量上有利的椅式构象，而是呈现出近乎“半椅式”构象，并且角度的扩张较小，键的旋转较多。通过 NBO 分析研究了分子内 C-H⋯O 不合适的蓝移氢键的存在。羰基伸缩振动的降低可以归因于α-碳原子的不饱和和（-CH=C-（C=O）-C=CH-）基团的共面性引起的中介效应和π-轨道共轭。
