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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Bibliographic Details
Main Author: Silva,João Bosco P. da (author)
Other Authors: Silva Junior,Mário R. (author), Ramos,Mozart N. (author)
Format: article
Language:eng
Published: 2005
Subjects:
pyrazine
hydrogen bonds
ab initio calculations
vibrational properties
linear acids
Online Access:http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532005000500025
Country:Brazil
Oai:oai:scielo:S0103-50532005000500025

Internet

http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532005000500025

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