TY  - BOOK
AU  - Cruz, J.
AU  - Martinez-Aguilera, L.M.R.
AU  - Salcedo, R.
AU  - Castro, M.
ED  - Instituto Mexicano del Petroleo. Programa de Simulacion Molecular
ED  - Universidad Nacional Autonoma de Mexico. Facultad de Quimica
ED  - Universidad Nacional Autonoma de Mexico. Instituto de Investigaciones en Materiales
TI  - Reactivity properties of derivatives of 2-imidazoline: an ab initio DFT study
PB  - 2001.
KW  - Ab initio calculations
KW  - Chemical reactions
KW  - Density functional theory
KW  - Molecular configurations
KW  - Molecular electronic states
KW  - Orbital calculations
KW  - Organic compounds
KW  - Reaction kinetics theory
KW  - Solvent effects
KW  - Reactivity properties
KW  - 2-imidazoline
KW  - Ab initio DFT study
KW  - 2-imidazoline derivatives
KW  - Structural properties
KW  - Electronic properties
KW  - Imidazoline derivatives
KW  - Chain lengths
KW  - Pendant groups
KW  - All-electron calculations
KW  - Gaussian-98 program
KW  - Mulliken population analysis
KW  - Natural population analysis
KW  - Neutral molecules
KW  - Charged molecules
KW  - Reactivity
KW  - Fukui indices
KW  - Tertiary N atoms
KW  - Iminic N atoms
UR  - https://iim-b.bibliotecas.unam.mx:81/opac-tmpl/bootstrap/images/documentos/articulos/2001-102.pdf
ER  -