Structure and non linear optical property analysis of 1,2-diphenyl -2-(3-toluidino)-1-ethanone thiosemicarbazone by ab initio calculations

Authors

  • Lic. Jessica Joyce Facultad de Ciencias Naturales, Universidad de Oriente, Santiago de Cuba
  • Dra. C. Magaly Casals-Hung Facultad de Ciencias Naturales, Universidad de Oriente, Santiago de Cuba
  • Dra. C. América García-López Facultad de Ciencias Naturales, Universidad de Oriente, Santiago de Cuba
  • MSc. Yennys Hernández-Molina Facultad de Ciencias Naturales, Universidad de Oriente, Santiago de Cuba
  • MSc. Félix Nápoles-Escutary Facultad de Ciencias Naturales, Universidad de Oriente, Santiago de Cuba

Abstract

The molecular geometry, net atomic charge and atom electron densities, HOMO-LUMO energy and vibrational frequencies of  1,2-diphenyl-2-(3-toluidino)-1-ethanone thiosemicarbazone  were examined theoretically using ab-initio method at the  HF/6-31G(d,p) level.  The correlation coefficients are reported for bond lengths, bond angles and vibrational frequencies.  The Mulliken and natural atomic charges  of title molecule reveal the coordination sites when it undergoes complexation with transition metal ions.  The title compound exhibit good nonlinear optical activity.

Keywords:  1,2-diphenyl-2-(3-toluidino)-1-ethanone thiosemicarbazone, Hartree-Fock, vibrational, HOMO-HUMO, nonlinear optical activity. 

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Published

2015-10-30

How to Cite

Joyce, L. J., Casals-Hung, D. C. M., García-López, D. C. A., Hernández-Molina, M. Y., & Nápoles-Escutary, M. F. (2015). Structure and non linear optical property analysis of 1,2-diphenyl -2-(3-toluidino)-1-ethanone thiosemicarbazone by ab initio calculations. Revista Cubana De Química, 27(2), 204–215. Retrieved from https://cubanaquimica.uo.edu.cu/index.php/cq/article/view/263

Issue

Vol. 27 No. 2 (2015)

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Artículos

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