AM1 molecular orbital study of hydrogen bonding: gas-phase hydration of protonated diamines

descriptionPublicationkeyboard_double_arrow_right Article 01 Oct 1988 English Publisher:American Chemical Society (ACS)Journal:The Journal of Physical Chemistry, volume 92, pages 5,635-5,639 (issn: 0022-3654, eissn: 1541-5740,

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Authors: J. J. Dannenberg; Laura K. Vinson;

doi: 10.1021/j100331a019

AM1 molecular orbital study of hydrogen bonding: gas-phase hydration of protonated diamines

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Abstract

Calcul des energies et des geometries optimisees pour les molecules protonees de diamino-1,2 ethane, diamino-1,3 propane et diamino-1,4 butane, entourees de une a quatre molecules d'eau. Correlation entre les variations dans les structures des complexes d'hydratation et les differences dans les enthalpies d'hydration des molecules d'eau individuelles

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