Local descriptors around a transition state: A link between chemical bonding and reactivity

Journal of Physical Chemistry A

Volumn 109, Issue 17, 2005, Pages 3771-3772

  Chattaraj, Pratim Kumar ^a   Roy, Debesh Ranjan ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ORGANIC COMPOUNDS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SURFACE PROPERTIES;

BOND BREAKING; LOCAL DESCRIPTORS; REACTIVITY; TRANSITION STATE;

CHEMICAL BONDS;

EID: 18844436736     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp051118a     Document Type: Article

References (11)

1. Lendvay, G. J. Mol. Struct. (THEOCHEM) 1988, 167, 331.
2. Lendvay, G. J. Phys. Chem. 1989, 93, 4422.
3. Maity, D. K.; Bhattacharyya, S. P. J. Am. Chem. Soc. 1990, 112, 3223.
4. Nath, S.; Sannigrahi, A. B.; Chattaraj, P. K. J. Mol. Struct. (THEOCHEM) 1994, 309, 65.
5. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049.
6. Yang, W.; Mortier, W. J. J. Am. Chem. Soc. 1986, 108, 5708.
7. Yang, Y.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723.
8. Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A 2003, 107, 4973.
9. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1989.
10. Parr, R. G.; Szentpaly, L. v.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922.
11. Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334.