Towards understanding proton affinity and gas-phase basicity with density functional reactivity theory

Chemical Physics Letters

Volumn 527, Issue , 2012, Pages 73-78

  Huang, Ying ^a   Liu, Lianghong ^a   Liu, Shubin ^b  

^a HUNAN UNIVERSITY OF CHINESE MEDICINE   (China)

^b UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; DENSITY FUNCTIONALS; ELECTROSTATIC POTENTIALS; FIRST-ORDER APPROXIMATIONS; GAS PHASE BASICITY; HETEROCYCLIC AROMATIC COMPOUNDS; LINEAR CORRELATION; LINEAR RELATIONSHIPS; MOLECULAR ELECTROSTATIC POTENTIALS; NITROGEN ATOM; PROTON AFFINITY; VALENCE ORBITALS;

NITROGEN; PROTONS;

DENSITY FUNCTIONAL THEORY;

EID: 84862776781     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.01.014     Document Type: Article

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