Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system

Nine minima were found on the intermolecular potential energy surface for the ternary system HNO 3 (CH 3 OH) 2 at the MP2/aug-cc-pVDZ level of theory. The cooperative effect, which is a measure of the hydrogen-bonding strength, was probed in these nine conformations of HNO 3 …(CH 3 OH) 2 . The resul...

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Veröffentlicht in:	Journal of molecular modeling 2018-01, Vol.24 (1), p.1-10, Article 23
Hauptverfasser:	Özsoy, Hasan, Uras-Aytemiz, Nevin, Balcı, F. Mine
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Crystallization Hydrogen bonding Molecular Medicine Original Paper Potential energy Ternary systems Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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