This article is cited in 2 papers

Spectroscopy of condensed matter

Scaled quantum chemical studies and vibrational spectra of conjugated structure 2-benzylidenehydrazinecarbothioamide

P. V. Sreelaja, C. Ravikuma

Nanotechnology and Advanced Materials Research Centre, Department of Physics, CMS College, Kottayam, 686 001 Kerala, India

Abstract: The title compound 2-Benzylidenehydrazinecarbothioamide was grown and the optimized molecular geometry was generated using density functional theory. Experimental Fourier Transform Raman and Infra red spectra were recorded and compared with the calculated results. The normal mode frequencies, Infra red and Raman intensities were computed with the Becke three Lee-Yang-Parr 6-31/G$^{*}$ method. Normal coordinate analysis is employed to analyze and interpret the vibrational assignments in the experimental spectra. The second harmonic efficiency of the grown crystal was studied by Kurtz and Perry powder reflection technique.

Received: 08.10.2017
Revised: 14.07.2018

Language: English

DOI: 10.21883/OS.2018.11.46814.223-17

 English version: Optics and Spectroscopy, 2018, 125:5, 609–618

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