Inductive and resonance effects based on core-electron binding energy shift

International Journal of Quantum Chemistry

Volumn 108, Issue 13, 2008, Pages 2326-2333

  Takahata, Yuji ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Benzenes; CEBE shift; Cyclohexanes; Inductive effect; Resonance effect

Indexed keywords

ATOMS; BENZENE; BINDING SITES; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; NUCLEAR ENERGY; NUCLEAR PHYSICS; POTENTIAL ENERGY;

BENZENES; CARBON ATOMS; CEBE SHIFT; CORE-ELECTRON BINDING ENERGIES; CYCLOHEXANES; INDUCTIVE EFFECT; RESONANCE EFFECT; RESONANCE EFFECTS;

BINDING ENERGY;

EID: 52449108072     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21605     Document Type: Conference Paper

References (13)

1. Taft, R. W. In Steric Effects in Organic Chemistry; Newman, M. S., Ed.; Wiley: New York, 1956; pp 556-675.
2. Shorter, J. Pure Appl Chem 1994, 66, 2451.
3. Kiralj, R.; Takahata, Y. Struct Chem 2006, 17, 525.
4. Siegbahn, K.; Nording, C.; Hedman, J.; Heden, P. F.; Hamrin, K.; Gelius, U.; Bergmark, T.; Werme, L. O.; Manne, R.; Baer, Y. ESCA Applied to Free Molecules; North-Holland: Amsterdam, 1969.
5. Linderberg, B.; Svensson, S.; Malmquist, P. A.; Basilier, E.; Gelius, U.; Siegbahn, K. Chem Phys Lett 1976, 40, 175.
6. Takahata, Y.; Chong, D. P. J Electron Spectrosc Relat Phenom 2003, 133, 69.
7. Takahata, Y.; Chong, D. P. Int J Quantum Chem 2005, 103, 509.
8. Segala, M.; Takahata, Y.; Chong, D. P. J Mol Struct (Theochem) 2006, 768, 61.
9. Chong, D. P. J Chem Phys 1995, 103, 1842.
10. Perdew, J. P.; Wang, Y. Phys Rev B 1986, 33, 8800.
11. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244.
12. Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Gisbergen, S. J. A. V.; Snijders, J. G.; Ziegler, T. J Comput Chem 2001, 22, 931.
13. Thomas, T. D. J Chem Phys 1970, 52, 1373.