Qayyum Md, Venkatram Reddy B, Ramana Rao G
Department of Physics, Kakatiya University, Vidyaranyapuri, Warangal 506 009, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jan;60(1-2):291-5. doi: 10.1016/s1386-1425(03)00228-2.
A zero-order normal coordinate analysis of both the in-plane and out-of-plane vibrations was made for p-, m- and o-methylbenzaldehydes; 3,5-dichloro-p-anisamide; 3,5-dibromo-p-anisamide; 4-chloro-3-nitrotoluene; 2-bromo-4-nitrotoluene and 2-bromo-5-nitrotoluene by transferring the force constants obtained before hand. The observed and calculated frequencies agreed reasonably well demonstrating the transferability of the force field. On the basis of calculated potential energy distributions and eigen vectors, several assignments suggested by earlier workers have been revised.
通过预先获得的力常数,对间甲基苯甲醛、对甲基苯甲醛、邻甲基苯甲醛、3,5 - 二氯对甲氧基苯甲酰胺、3,5 - 二溴对甲氧基苯甲酰胺、4 - 氯 - 3 - 硝基甲苯、2 - 溴 - 4 - 硝基甲苯和2 - 溴 - 5 - 硝基甲苯的面内和面外振动进行了零阶正则坐标分析。观测频率和计算频率吻合得较好,表明力场具有可转移性。基于计算得到的势能分布和本征向量,对早期研究者提出的一些归属进行了修正。