Abstract

Y. Jubaira Beevi¹, Hema Tresa Varghese²,C. Yohannan Panicker³ and G. Rajendran⁴

Fourier transform infrared spectrum of 4-{[(2Z)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene]amino}benzoic acid was recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes. The calculated first hyperpolarizability is reported and the title compound is an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the title compound are in agreement with that of similar reported structures. Predicted infrared intensities are also reported.

FTIR; DFT calculations; benzoic acid; cyclohexane

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