| Full text | |
| Author(s): |
Total Authors: 3
|
| Affiliation: | [1] Univ Sao Paulo, Dept Quim, Fac Filosofia Ciencias & Letras Ribeirao Preto, BR-14040901 Ribeirao Preto, SP - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | STRUCTURAL CHEMISTRY; v. 26, n. 2, p. 365-373, APR 2015. |
| Web of Science Citations: | 5 |
| Abstract | |
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) | |
| FAPESP's process: | 09/08712-4 - The resonance in compounds with conjugated multiple bonds |
| Grantee: | Renato Pereira Orenha |
| Support Opportunities: | Scholarships in Brazil - Scientific Initiation |
| FAPESP's process: | 11/20351-7 - Computational study of ruthenium-nitosyl compounds |
| Grantee: | Renato Pereira Orenha |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |
| FAPESP's process: | 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site |
| Grantee: | Sergio Emanuel Galembeck |
| Support Opportunities: | Regular Research Grants |