Scaled quantum chemical studies and vibrational spectra of conjugated structure 2-benzylidenehydrazinecarbothioamide*
Sreelaja P.V.1, Ravikuma C.1
1Nanotechnology and Advanced Materials Research Centre, Department of Physics, CMS College, Kottayam, Kerala, India
Email: rkr.ravi@gmail.com
Поступила в редакцию: 8 октября 2017 г.
Выставление онлайн: 20 октября 2018 г.
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 -17
Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.
Дата начала обработки статистических данных - 27 января 2016 г.