A Computational Study of 2-Nitro-N-(4-nitrophenyl) Benzamide

C. Y. Panicker; H. T. Varghese; B. Harikumar; M. Nair; K. Raju

Article | Open Access

A Computational Study of 2-Nitro-N-(4-nitrophenyl) Benzamide

C. Y. Panicker¹*, H. T. Varghese², B. Harikumar¹, M. Nair³and K. Raju³

¹Department of Physics, TKM College of Arts and Science, Kollam - 691 005 (India).

²Department of Physics, Fatima Mata National College, Kollam - 691 001 (India).

³Department of Physics, University College, Trivandrum (India).

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ABSTRACT:

The vibrational frequencies of 2-Nitro-N-(4-nitrophenyl)benzamide 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 calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non linear optics

KEYWORDS:

Hartree-Fock; hyperpolarizability; benzamide