Conformational equilibria in butane-1,4-diol: A benchmark of a prototypical system with strong intramolecular H-bonds

Journal of Physical Chemistry A

Volumn 118, Issue 1, 2014, Pages 293-303

  Kozuch, Sebastian ^a   Bachrach, Steven M ^b   Martin, Jan M L ^c  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b TRINITY UNIVERSITY   (United States)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO AND DFT; CONFORMATIONAL EQUILIBRIUM; DISPERSION CORRECTION; HYBRID FUNCTIONALS; INTERNAL HYDROGEN BONDS; INTERNAL STRAINS; RELATIVE ENERGIES; VAN DER WAALS INTERACTIONS;

DISPERSIONS; HYDROGEN BONDS; VAN DER WAALS FORCES;

BUTANE;

EID: 84892599810     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp410723v     Document Type: Article

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