The resonance of cation and anion radicals with multiple conjugated bonds

Autor(es)

Orenha, Renato Pereira ^[1] ; Vessecchi, Ricardo ^[1] ; Galembeck, Sergio E. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Dept Quim, Fac Filosofia Ciencias & Letras Ribeirao Preto, BR-14040901 Ribeirao Preto, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: STRUCTURAL CHEMISTRY; v. 26, n. 2, p. 365-373, APR 2015.
• Citações Web of Science: 5

Resumo

This work describes a computational study of the electronic structure of anion and cation radicals of some conjugated systems-buta-1,3-diyne, hexa-1,3,5-triyne, buta-1,3-diene, and hexa-1,3,5-triene. The main purpose was to investigate how the gain or loss of one electron affected the geometry and, electron and spin densities. The NBO, QTAIM, ELF, and LMO-EDA methods helped to study the electronic structure of the target compounds and their radicals. Several methods indicate an increased electronic delocalization upon ionization. The unpaired electron is preferentially localized at the terminal carbon atoms in radicals. The calculated isodesmic and homodesmotic bond separation reactions indicated that disruption of the conjugation system prompted higher energy at the radicals as compared with neutral molecules. (AU)

• Processo FAPESP: 09/08712-4 - A ressonância em compostos com ligações múltiplas conjugadas
• Beneficiário: Renato Pereira Orenha
• Modalidade de apoio: Bolsas no Brasil - Iniciação Científica
• Processo FAPESP: 11/20351-7 - Estudo computacional de compostos rutênio-nitrosilo
• Beneficiário: Renato Pereira Orenha
• Modalidade de apoio: Bolsas no Brasil - Doutorado Direto
• Processo FAPESP: 08/02677-0 - Estudo computacional da interação entre inibidores não nucleosídeos da transcriptase reversa do vírus HIV-1 com aminoácidos do sítio inibitório
• Beneficiário: Sergio Emanuel Galembeck
• Modalidade de apoio: Auxílio à Pesquisa - Regular