USING COMPUTATIONAL CHEMISTRY: SEMIEMPIRICAL Pm3 METHOD, TO ELUCIDATE THE STRUCTURE OF BIS (1,5-DIPHENYL-1,2,4-TRIAZOLE-3-THIONATE) LEAD(II) (Pb(DTT) ).

  • Jorge R. Angulo-Cornejo
  • Carlo F. Tovar
DOI: https://doi.org/10.37761/rsqp.v80i2.158
Keywords: Semiempirical method PM3, principle maximum hardness, lead (II), complex, trizole, thionate

Abstract

This theoretical study at the level PM3, has been to predict the more stable structure of bis (1,5-diphenyl-1,2,4-triazole-3-thionate) lead (II) (Pb(DTT) ), through the application of the 2 Pearson's Principle Maximum Hardness (PMH). 1 Proposed three possible structures which are reported by Angulo et al , to the based on experimental data. Determined that the structure presented greater hardness and thermodynamics stability is when lead atom is coordinated with the sulfur atom and the hydrazine nitrogen, in Ψbipiramide trigonal structure, coinciding this with the experimental data.

Downloads

Download data is not yet available.

Author Biographies

Jorge R. Angulo-Cornejo

Faculty of Chemistry and Chemical Engineering, National University of San Marcos, City University, Av. Venezuela s / n Pab. B, Lima 100, Peru.

Carlo F. Tovar

Faculty of Chemistry and Chemical Engineering, National University of San Marcos, University City, Av. Venezuela s / n Pab. B, Lima 100, Peru.

Published
2014-06-30
Issue
Vol. 80 No. 2 (2014): Journal of Sociedad Química Del Perú
Section
Artículos

Copyright (c) 2014 Sociedad Química del Perú

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Revista Arbitrada
Derechos reservados: Prohibido el uso total o parcial del material de esta revista sin indicar la fuente de origen.
Nota: Las referencias comerciales que aparecen en los trabajos no constituyen una recomendación de la
Sociedad Química del Perú