An overlooked yet ubiquitous fluoride congenitor: Binding bifluoride in triazolophanes using computer-aided design

Journal of the American Chemical Society

Volumn 136, Issue 13, 2014, Pages 5078-5089

  Ramabhadran, Raghunath O ^a   Liu, Yun ^a   Hua, Yuran ^a   Ciardi, Moira ^a   Flood, Amar H ^a   Raghavachari, Krishnan ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; COMPUTER AIDED DESIGN; FLUORINE COMPOUNDS; GEOMETRY;

BINDING AFFINITIES; BINDING GEOMETRIES; BINDING PROPERTIES; COMPUTATIONAL INVESTIGATION; ELECTRONIC MODIFICATIONS; HYDROGEN BOND DONORS; STRUCTURAL ASPECTS; STRUCTURAL VARIATIONS;

BINDING ENERGY;

BIFLUORIDE; CHLORIDE; FLUORIDE; HYDROGEN; MACROCYCLIC COMPOUND; PROTON; TRIAZOLOPHANE; UNCLASSIFIED DRUG; TRIAZOLE DERIVATIVE;

ARTICLE; BINDING AFFINITY; COMPUTER AIDED DESIGN; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROGEN BOND; PROTON NUCLEAR MAGNETIC RESONANCE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY;

BINDING SITES; COMPUTER-AIDED DESIGN; FLUORIDES; MACROCYCLIC COMPOUNDS; MODELS, MOLECULAR; TRIAZOLES;

EID: 84897553517     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja500125r     Document Type: Article

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