Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: A computational study

Journal of Physical Chemistry A

Volumn 114, Issue 39, 2010, Pages 10684-10693

  Kesharwani, Manoj K ^a   Thiel, Walter ^b   Ganguly, Bishwajit ^a  

^a CSIR CENTRAL SALT AND MARINE CHEMICALS RESEARCH INSTITUTE   (India)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ANOMERIC EFFECT; COMPUTATIONAL STUDIES; CONFORMATIONAL STABILITIES; HYPERCONJUGATIVE INTERACTIONS; LITHIATION; LITHIUM ION AFFINITY; LITHIUM IONS; NBO ANALYSIS; NITROGEN ATOM; RELATIVE ENERGIES; RING SIZES; STERIC STRAINS; TITLE COMPOUNDS; TRIMETHYLAMINE;

COMPLEXATION; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; IONS; LITHIUM ALLOYS; NITROGEN; PARAFFINS;

LITHIUM;

FUSED HETEROCYCLIC RINGS; HETEROCYCLIC COMPOUND; ION; LITHIUM;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

AZA COMPOUNDS; BICYCLO COMPOUNDS, HETEROCYCLIC; IONS; LITHIUM; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY;

EID: 77957318733     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1043656     Document Type: Article

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