Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability
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 confo...
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| Main Authors: | , , |
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| Format: | Online |
| Language: | Portuguese |
| Published: |
Universidade Estadual de Campinas
2019
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| Online Access: | https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2997 |
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| _version_ | 1864359341225672704 |
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| author | Faccin, Pedro Custodio, Rogerio Morais, Guilherme de |
| author_facet | Faccin, Pedro Custodio, Rogerio Morais, Guilherme de |
| author_sort | Faccin, Pedro |
| collection | Portal de Eventos Científicos da UNICAMP |
| container_reference | Revista dos Trabalhos de Iniciação Científica da UNICAMP; n. 27 (2019): Congresso de Iniciação Científica UNICAMP; 1-1 |
| description | 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. |
| first_indexed | 2025-10-08T13:59:16Z |
| format | Online |
| id | ojs-article-2997 |
| institution | Universidade Estadual de Campinas |
| issn | 2596-1969 |
| language | por |
| last_indexed | 2025-10-08T13:59:16Z |
| publishDate | 2019 |
| publisher | Universidade Estadual de Campinas |
| record_format | ojs |
| spelling | ojs-article-29972025-09-26T14:39:16Z Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability Faccin, Pedro Custodio, Rogerio Morais, Guilherme de Polycarbonitrile Electronic structure Structural stability 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. Universidade Estadual de Campinas 2019-11-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Artigo de convidado application/pdf https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2997 10.20396/revpibic2720192997 Revista dos Trabalhos de Iniciação Científica da UNICAMP; n. 27 (2019): Congresso de Iniciação Científica UNICAMP; 1-1 2596-1969 por https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2997/2990 Copyright (c) 2019 Revista dos Trabalhos de Iniciação Científica da UNICAMP http://creativecommons.org/licenses/by/4.0 |
| spellingShingle | Faccin, Pedro Custodio, Rogerio Morais, Guilherme de Polycarbonitrile Electronic structure Structural stability Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability |
| title | Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability |
| title_full | Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability |
| title_fullStr | Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability |
| title_full_unstemmed | Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability |
| title_short | Polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability |
| title_sort | polycarbonitrile: an evaluation using electronic structure methods to analyze their respective electronic and structural stability |
| topic | Polycarbonitrile Electronic structure Structural stability |
| url | https://econtents.sbu.unicamp.br/eventos/index.php/pibic/article/view/2997 |
| work_keys_str_mv | AT faccinpedro polycarbonitrileanevaluationusingelectronicstructuremethodstoanalyzetheirrespectiveelectronicandstructuralstability AT custodiorogerio polycarbonitrileanevaluationusingelectronicstructuremethodstoanalyzetheirrespectiveelectronicandstructuralstability AT moraisguilhermede polycarbonitrileanevaluationusingelectronicstructuremethodstoanalyzetheirrespectiveelectronicandstructuralstability |
