Polarized Infrared and Raman Spectra and Ab-initio Calculations of Benzotriazole |
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Authors: | Adriano Bigotto Achyuta Nand Pandey§ Carmelo Zerbo |
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Affiliation: | Department of Chemical Sciences , University of Trieste , Via L. Giorgieri 1, 34127 , Trieste , Italy |
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Abstract: | Abstract The i. r. spectra of benzotriazole have been measured from 4000 to 60 cm?1: polarized spectra of single crystals have been also obtained. The Raman spectra of polycrystalline samples and solutions have been investigated. The structural parameters and vibrational frequencies have been determined from ab-initio Hartree-Fock gradient calculations using the 6–31G* basis set. A detailed arsignment of most of the observed bands has been proposed on the basis of the i. r. dichroism, Raman polarization data and frequency calculations. |
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Keywords: | benzotriazole infrared Raman polarized spectra Ab-Initio Calculations |
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