Modeling K+ and Ag+ complexation by thiacalix[4]arene amides using DFT: The role of intramolecular hydrogen bonding

Journal of Physical Chemistry A

Volumn 113, Issue 19, 2009, Pages 5691-5699

  Shamova, Liliya I ^a   Shamov, Grigory A ^b   Antipin, Igor S ^a   Konovalov, Alexandr I ^a,b  

^a KAZAN FEDERAL UNIVERSITY   (Russian Federation)

^b Russian Academy of Sciences   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDE HYDROGENS; CARBONYL GROUPS; CARBONYL OXYGEN; DFT CALCULATION; FORCE FIELDS; FREE LIGANDS; FUNCTIONALIZED; GASPHASE; GLOBAL MINIMA; HYDROGEN BONDINGS; INTRAMOLECULAR HYDROGEN BOND; INTRAMOLECULAR HYDROGEN BONDING; POTASSIUM COMPLEX; SILVER CATIONS; SULFUR BRIDGES; THIACALIX[4]ARENE;

AMIDES; CARBONYLATION; DENSITY FUNCTIONAL THEORY; ETHERS; HYDROGEN; LIGANDS; METHOD OF MOMENTS; MOLECULAR MECHANICS; OXYGEN; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; SILVER; SULFUR; SULFUR COMPOUNDS;

HYDROGEN BONDS;

EID: 66149143927     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810947g     Document Type: Article

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