Palavras-chave
Polycarbonitrile
Electronic structure
Structural stability
Electronic structure
Structural stability
Como Citar
FACCIN, Pedro; CUSTODIO, Rogerio; MORAIS, Guilherme de. Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability. Revista dos Trabalhos de Iniciação Científica da UNICAMP, Campinas, SP, n. 27, p. 1–1, 2019. DOI: 10.20396/revpibic2720192997. Disponível em: https://econtents.bc.unicamp.br/eventos/index.php/pibic/article/view/2997. Acesso em: 20 abr. 2024.
Resumo
This work presents an investigation of the structural stability of polycarbonitrile with different monomeric units to confirm the pertinence of not using a cis-trans geometry, but an intermediate structure. Thermochemical and non-linear optic properties are calculated and compared to different conformations at the density functional level of theory.
Referências
Springborg M. A comparison between polyacetylene and polycarbonitrile. Zeitschrift für Naturforschung A. 1993 Feb 1;48(1-2):159-64.
Del Nero J, Laks B, Custodio R. Polycarbonitrile: A semiempirical, ab initio and density functional study of molecular stability. Synthetic metals. 1997 Mar 15;85(1-3):1127-8.
de Morais G, Custodio R. Polycarbonitrile: A DFT investigation of structural stability.
Del Nero J, Laks B, Custodio R. Polycarbonitrile: A semiempirical, ab initio and density functional study of molecular stability. Synthetic metals. 1997 Mar 15;85(1-3):1127-8.
de Morais G, Custodio R. Polycarbonitrile: A DFT investigation of structural stability.
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