Energy and geometry of cooperative hydrogen bonds in p -substituted calix[ n ]- and thiacalix[ n ]arenes: A quantum-chemical approach

Journal of Physical Chemistry A

Volumn 116, Issue 1, 2012, Pages 546-559

  Novikov, Andrej N ^a   Shapiro, Yury E ^b  

^a ODESSA NATIONAL UNIVERSITY   (Ukraine)

^b BAR ILAN UNIVERSITY   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; APROTIC SOLVENTS; B3LYP/6-31G; CALCULATED VALUES; CALIX[6]ARENE DERIVATIVE; CALIX[6]ARENES; CONFORMATIONAL ANALYSIS; CONFORMATIONAL PREFERENCES; COOPERATIVE EFFECTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DESCRIPTORS; DIASTEREOMERIC; GASPHASE; HAMMETT CONSTANTS; HOST MOLECULES; HYDROGEN BOND ENERGY; INTERMEDIATE PRODUCT; INTRAMOLECULAR HYDROGEN BOND; MOLECULAR PLATFORM; MULTIPLE CORRELATION; NUCLEOPHILIC SUBSTITUTIONS; ORBITAL CONTROL; PREORGANIZATION; QUANTUM-CHEMICAL CALCULATION; STRUCTURAL DATA; TRANSITION STATE; WEAK BASIS;

AROMATIC COMPOUNDS; CALCULATIONS; CHEMICAL ANALYSIS; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; SUPRAMOLECULAR CHEMISTRY;

HYDROGEN BONDS;

EID: 84855846899     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207815k     Document Type: Article

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