Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes

ChemPhysChem

Volumn 7, Issue 3, 2006, Pages 640-643

  Špirko, Vladimír ^a   Hobza, Pavel ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

Ab initio calculations; Electron transfer; Electrostatic interations; Hydrogen bonds; Hyperconjugation

Indexed keywords

BENZENE; CALCULATIONS; COMPLEXATION; ELECTROSTATICS; HYDROGEN BONDS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

AB INITIO CALCULATIONS; BLUE SHIFTING HYDROGEN BONDS; C-H STRETCH VIBRATIONS; ELECTRON TRANSFER; ELECTROSTATIC QUADRUPOLE; HYPERCONJUGATION; QUADRUPOLE INTERACTIONS; THEORETICAL INVESTIGATIONS;

BLUE SHIFT;

EID: 33645096144     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200500565     Document Type: Article

References (22)

1. G. A. Jeffrey, An Introduction to Hydrogen Bonding, Oxford University Press, New York, 1997.
2. S. Scheiner, Hydrogen Bonding, Oxford University Press, New York, 1997.
3. G. R. Desiraju, T. Steiner, The Weak Hydrogen Bond, Oxford University Press, Oxford, 1999.
4. P. Hobza, V. Špirko, H. L. Selzle, E. W. Schlag, J. Phys. Chem. A 1998, 102, 2501.
5. N. P. Resaev, K. Szczepaniak, Opt. Spectr (USSR) 1964, 16, 43.
6. G. T. Trudeau, J. M. Dumas, P. Dupuis, M. Guerin, C. Sandorfy, Top. Curr. Chem. 1980, 93, 91.
7. M. Budešinský, P. Fiedler, Z. Arnold, Synthesis 1989, 858.
8. I. E. Boldeskul, I. F. Tsymbal, E. V. Rylstev, Z. Latajka, A. J. Barnes, J.Mol. Struc. 1997, 436, 167.
9. P. Hobza, Z. Havlas, Chem. Rev. 2000, 100, 4253.
10. W. Zierkiewicz, P. Jurečka, P. Hobza, ChemPhysChem 2005, 6, 609.
11. I. V. Alabugin, M. Manoharan, F. Weinhold, J. Phys. Chem. A 2004, 108, 4270.
12. Z. Hu, H. Li, C. Wang, T. Wu, S. Han, Chem. Phys. Lett. 2004, 405, 3394.
13. E. S. Kryachko, T. Zeegers-Huyskens, J. Phys. Chem. A 2001, 105, 7118.
14. B. J.van der Veken, W. A. Herrebout, R. Szoptak, D. N. Shchepkin, Z. Havlas, P. Hobza , J. A. Chem. Soc. 2001, 123, 12 290.
15. B. Reinmann, K. Buchfold, S. Vaupel, B. Brutschy, Z. Havlas, V. Špirko, P. Hobza, J. Phys. Chem. A 2001, 105, 5560.
16. S. N. Delanoye, W. A. Herrebout, B. J. van der Veken, J. Am. Chem. Soc. 2002, 124, 11854.
17. I. V. Alabugin, M. Manoharan, S. Peabody, F. Weinhold , J. Am. Chem. Soc. 2003, 125, 5973.
18. K. S. Rutkowski, P. Rodziewicz, S. M. Melikova, W. A. Herrebout, B. J. van der Veken, A. Koll, Chem. Phys. 2005, 313, 225.
19. S. A. C. McDowell, A. D. Buckingham, J. Am. Chem. Soc. 2005, 127, 15515.
20. P. Rodziewicz, K. S. Rutkowski, S. M. Melikova, A. Koll, ChemPhysChem 2005, 6, 1282.
21. L. Pejov, K. Hermasson, J. Chem. Phys. 2003, 119, 313.
22. M. O. Sinnokrot, C. D. Sherrill, J. Phys. Chem. A 2004, 108, 10200.