Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the ralative stabilities of the 1,1- and 1,2-isomers. Using the molecular mechanics method, characteristic distances and angles have been calculated and compared with available experim...
| Autores: | , |
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2003 |
| País: | Argentina |
| Recursos: | Universidad Nacional de La Plata |
| Repositório: | SEDICI (UNLP) |
| Idioma: | inglês |
| OAI Identifier: | oai:sedici.unlp.edu.ar:10915/135010 |
| Acesso em linha: | http://sedici.unlp.edu.ar/handle/10915/135010 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Ciencias Exactas Química Experimental Data Molecular Mechanic Mechanics Study Satisfactory Agreement Mechanic Method |
| Resumo: | The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the ralative stabilities of the 1,1- and 1,2-isomers. Using the molecular mechanics method, characteristic distances and angles have been calculated and compared with available experimental data. In order to rationalize the results, different energy components are discussed in a comparative fashion. A fairly satisfactory agreement between the theoretical and experimental data have been found. Some possible extensions are pointed out to complement this kind of analysis. |
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