Abstract

C. Y. Panicker¹*, H. Tresa Varghese², K. M. Pillai³ and M. Nair³

The vibrational frequencies of p-nitroanilinium perchlorate parent molecules were calculated using Gaussian03 software package and the fundamental modes are assigned. The predicted infrared intensities and Raman activities are reported. The calculated geometrical parameters are in agreement with reported values. The differences between experimental and calculated vibrational modes are observed. It must be due to the fact that hydrogen bond vibrations present in the crystal lead to strong perturbation of the IR waves and intensities of many other modes. Also, we state that the experimental results belong to the solid phase and the theoretical calculations belong to the gaseous phase of parent molecules. 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.

Hartree-Fock ab initio calculations; perchlorate; hyperpolarizability; nonlinear optics

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