Reactivity properties of derivatives of 2-imidazoline: An ab initio DFT study

International Journal of Quantum Chemistry

Volumn 85, Issue 4-5, 2001, Pages 546-556

  Cruz, J ^a   Martinez Aguilera L M R ^b   Salcedo, R ^b   Castro, M ^a  

^a INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Corrosion inhibitors; DFT calculations; Fukui indices; Reactivity

Indexed keywords

ATOMS; CALCULATIONS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; ELECTRONS; MOLECULES; NITROGEN; PROBABILITY DENSITY FUNCTION; STRUCTURE (COMPOSITION);

DENSITY FUNCTIONAL THEORY; HIGHEST OCCUPIED MOLECULAR ORBITALS; IMIDAZOLINE; LOWEST UNOCCUPIED MOLECULAR ORBITALS; NATURAL AND MULLIKEN POPULATION ANALYSIS; STRUCTURAL PROPERTIES;

ORGANIC COMPOUNDS;

EID: 0035890725     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10018     Document Type: Conference Paper

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