Hydrogen bonded С–H···Y (Y = O, S, Hal) molecular complexes: A natural bond orbital analysis

Hydrogen bonded C–H···Y complexes formed by H 2 O, H 2 S molecules, hydrogen halides, and halogen-ions with methane, halogen substituted methane as well as with the C 2 H 2 and NCH molecules were studied at the MP2/aug-cc-pVDZ level. The structure of NBOs corresponding to lone pair of acceptor Y, n...

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2016-03, Vol.90 (3), p.601-609
1. Verfasser:	Isaev, A. N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Physical Chemistry Structure of Matter and Quantum Chemistry
Online-Zugang:	Volltext
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