Abstract

Spectroscoic Investigations of 2-Hydroxy-4-methyl Pyrimidine Hydrochloride

Author(s): C. Yohannan Panicker, Hema Tresa Varghese, P. E. Eapen, K. Raju, Subarna Ganguli, Fathima Beegum and Y. Sheena Mary

The vibrational frequencies of 2-hydroxy-4-methyl pyrimidine were calculated using Gaussian 03 software package and the fundamental modes are assigned. The calculated frequencies are in agreement with the reported experimental values. The calculated geometrical parameters are compared with the geometrical parameters of similar derivatives. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non linear optics.