Metodologia AGOA: a modelagem de clusters de hidratação no complexo aziridina···ácido fluorídrico AGOA methodology: modeling the hydration clusters for the aziridine···hydrofluoric complex

Metodologia AGOA: a modelagem de clusters de hidratação no complexo aziridina···ácido fluorídrico AGOA methodology: modeling the hydration clusters for the aziridine···hydrofluoric complex

<abstract language="eng">We present a theoretical study of solvent effect on C2H5N···HF hydrogen-bonded complex through the application of the AGOA methodology. By using the TIP4P model to orientate the configuration of water molecules, the hydration clusters generated by AGOA were o...

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Bibliographic Details
Main Authors: Boaz G. Oliveira, Regiane C. M. U. Araújo, Antônio B. Carvalho, Mozart N. Ramos
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2009-01-01
Series:Química Nova
Subjects:
hydrogen complexes
aziridine
AGOA
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422009000500019

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422009000500019

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