Physical image versus structure relation. Part 14-an attempt to rationalize some acidic region 13C NMR- pH titration shifts for tetraaza macrocycles throughout the conformational GIAO DFT computational results: A pendant-arm cyclam case

Journal of Physical Organic Chemistry

Volumn 22, Issue 9, 2009, Pages 834-844

  Nazarski, Ryszard B ^a  

^a UNIVERSITY OF LODZ   (Poland)

Author keywords

Cyclic protonated polyamines; IEF PCM model; Intramolecular H bonding; MMX and OPLS AA force fields; Multidentate ligands; Scorpiand; Solvent effects; Supermolecular ONIOM GIAO DFT NMR calculations

Indexed keywords

AMINES; CONFORMATIONS; HYDROGEN BONDS; LIGANDS; MOLECULES; POSITIVE IONS; PROTONATION; QUANTUM CHEMISTRY; SOLVENTS;

INTRAMOLECULAR H-BONDING; MULTIDENTATE LIGANDS; NMR CALCULATIONS; OPLS-AA FORCE FIELD; PCM MODEL; POLYAMINES; SCORPIAND; SOLVENT EFFECTS;

ORBITAL CALCULATIONS;

EID: 68949221544     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1529     Document Type: Article

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