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...
Main Authors: | , , , |
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Format: | Article |
Language: | English |
Published: |
Sociedade Brasileira de Química
2009-01-01
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Series: | Química Nova |
Subjects: | |
Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422009000500019 |