Hydrogen bonds between pyrazine and HX linear acids (X = F, NC, CN and CCH): a theoretical study
Theoretical studies using the B3LYP and MP2 levels of calculation, with the 6-31++G** basis set, have been used to characterize hydrogen bonded complexes between pyrazine and HX linear acids with X = F, NC, CN and CCH. The molecular properties of these complexes and, the structural, electronic and v...
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| Outros Autores: | , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2005
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| Texto completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532005000500025 |
| País: | Brasil |
| Oai: | oai:scielo:S0103-50532005000500025 |