FT-IR and Computational Study of 4-{[(2Z)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylidene]amino}Benzoic Acid

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FT-IR and Computational Study of 4-{[(2Z)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylidene]amino}Benzoic Acid

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

¹Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala (India).

²Department of Physics, Fatima Mata National College, Kollam, Kerala (India).

³Department of Physics, TKM College of Arts and Science, Kollam, Kerala (India).

⁴Department of Chemistry, University College, Trivnadrum, Kerala (India).

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ABSTRACT:

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.

KEYWORDS:

FTIR; DFT calculations; benzoic acid; cyclohexane