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) ).

• Autores: Angulo-Cornejo, Jorge R., Tovar, Carlo F.
• Formato: artículo
• Fecha de Publicación: 2014
• Institución: Sociedad Química del Perú
• Repositorio: Revista de la Sociedad Química del Perú
• Lenguaje: español
• OAI Identifier: oai:rsqp.revistas.sqperu.org.pe:article/158
• Enlace del recurso: http://revistas.sqperu.org.pe/index.php/revistasqperu/article/view/158
• Nivel de acceso: acceso abierto
• Materia: Semiempirical method PM3; principle maximum hardness; lead (II); complex; trizole; thionate; Método semiempírico PM3; principio de máxima dureza; plomo (II); complejo; triazol; tionato

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.