Theoretical study of the interactions between 1,3-butanediol and hydrogen peroxide

Journal of Physical Chemistry A

Volumn 108, Issue 31, 2004, Pages 6520-6526

  Zhou, Zheng Yu ^a,b   Zhang, Hai Tao ^a   Shi, Yun ^a  

^a QUFU NORMAL UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BUTANE; ENZYMES; FREQUENCIES; GEOMETRY; HYDROGEN BONDS; INFRARED SPECTROSCOPY; ISOMERS; OPTIMIZATION; PARAMETER ESTIMATION; PROTEINS;

1,3-BUTANEDIOL; CHIRODIASTATIS ENERGY; EQUILIBRIUM STRUCTURES; INTERMOLECULAR INTERACTIONS;

HYDROGEN PEROXIDE;

EID: 4143150538     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0310100     Document Type: Article

References (21)

1. Craig, D. P.; Power, E. A.; Thirunamachandran, T. Proc. R. Soc. London, Ser. A 1971, 522, 65.
2. Craig, D. P.; Mellor, D. P. Top. Curr. Chem. 1976, 63, 1.
3. Salen, L.; Chapuisat, X. G.; Segal, F.; Hiberty, C.; Minot, C.; Leforestier, C.; Sautet, P. J. Am. Chem. Soc. 1987, 109, 2887.
4. Collet, A. Problems and wonders of Chiral Molecules; Akademiai Kiado: Budapest, 1990.
5. Craig, D. P.; Thirunamachandran, T. Theor. Chem. Acc. 1999, 63, 1.
6. Portmann, S. J. Chem. Phys. 2000, 113, 6577.
7. Catalano, E.; Sanborn, R. J. Chem. Phys. 1963, 38, 2273.
8. Lannon, J. A.; Vederame, F. D.; Anderson, R. W., Jr. J. Chem. Phys. 1997, 90, 2212.
9. Pettersson, M.; Touminen, S.; Rasanen, M. J. Phys. Chem. A 1997, 104, 1166.
10. Goebel, J.; Ault, B.; Del Bene, J. J. Phys. Chem. A 2000, 104, 2033.
11. Engdahl, A.; Nelander, B. Phys. Chem. Chem. Phys. 2000 2, 3967.
12. Engdahl, A.; Nelander, B.; Karlstrom, G. J. Phys. Chem. A 2001, 705, 8393.
13. Liu, R. F.; Dennis, R. T.; Jefferey, A. C.; Panla, R. M. J. Phys. Chem. 1996, 700, 3430.
14. Zhou, X. F.; Liu, R. F. Spectrochim. Acta, Part A 1997, 53, 259.
15. Nwobi, O.; Higgins, J.; Zhou, X. F.; Liu, R. F. Chem. Phys. Lett. 1997, 272, 155.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
17. Lee, C. W.; Yang, T.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
18. Vanduijneveldt, F. B.; Van Duijneveldt-Vande Rijdt, J. G. C. M.; Van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
19. Boys, S. F.; Bernadard, F. Mol. Phys. 1970, 19, 553.
20. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. W. M.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavamery, K.; Al-Laham, M. A.; Zakrezewski, V. G.; Ortiz, J. V.; Foreman; J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W. Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. Gaussian 98, revision A.l; Gaussian, Inc.: Pittsburgh, PA, 1998.
21. Carles, S.; Desfrancois, C.; Schermann, J. P.; Jalbout, A. F.; Adamowicz, L. Chem. Phys. Lett. 2001, 334, 374.