Theoretical study of the rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH-H2O complexes in gas and solution phase

Journal of Molecular Structure: THEOCHEM

Volumn 717, Issue 1-3, 2005, Pages 127-132

  Du, Dong Mei ^a   Fu, Ai Ping ^a   Zhou, Zheng Yu ^a,b  

^a QUFU NORMAL UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

Hydrogen bonded structure; Hydrogen peroxide; Rotation barrier

Indexed keywords

HYDROGEN PEROXIDE; SOLVENT;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; GAS; GEOMETRY; HYDROGEN BOND; ISOMER; ROTATION; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 14844333565     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.10.051     Document Type: Article

References (21)

1. M. Fontecave, and J.L. Pierre Bull. Soc. Chim. France 128 1991 505
2. Y. Abe, S. Okada, R. Naka, R. Horii, H. Inoe, S. Taniguchi, and S. Yamabe J. Chem. Sci. Perkin Trans. 2 1992 2221
3. J. Koput J. Mol. Spectrosc. 115 1986 438
4. C.S. Ewig, and D.O. Harris J. Chem. Phys. 52 1970 6268
5. T.H. Dunning Jr, and N.W. Winter Chem. Phys. Lett. 11 1971 194
6. T.H. Dunning Jr, and N.W. Winter J. Chem. Phys. 63 1975 1847
7. D. Cremer J. Chem. Phys. 69 1978 4440
8. J.E. Carpenter, and F. Weinhold J. Phys. Chem. 90 1986 6405
9. J.E. Carpenter, and F. Weinholdv J. Phys. Chem. 92 1988 4295
10. J.E. Carpenter, and F. Weinhold J. Phys. Chem. 92 1988 4306
11. M. Tyblewski, T.K. Ha, R. Meyer, and A. Bauder J. Chem. Phys. 97 1992 6168
12. I. Gloria I, and T.L. Alejandro J. Mol. Struct. (Theochem) 390 1997 79
13. K.C. Pratim, F. Patricio, J. Pablo, and T.L. Alejandro J. Phys. A 103 1999 9307
14. T. Kitayama, H. Kiyonaya, K. Morihashi, O. Takahashi, and O. Kikuchi J. Mol. Struct. (Theochem) 589 2002 183
15. T. Somsak, P. Vudhichai, and K. Alfred J. Phys. Chem. A 106 2002 439
16. R. Benassi, L.G. Fiandri, and F. Taddei J. Org. Chem. 60 1995 5855
17. R.D. Bach, M.D. Su, and B. Schlegel J. Am. Chem. Soc. 116 1994 5379
18. R.D. Bach, A.L. Owensby, C. Gonzalez, H.B. Schlegel, and J.W. Mcdouall J. Am. Chem. Soc. 113 1991 6001
19. F.B. Vanduijneveldt, J.G.C.M. van Duijneveldt-Vande Rijdt, and J.H. van Lenthe Chem. Rev. 94 1994 1873
20. S.F. Boys, and F. Bernadard Mol. Phys. 19 1970 553
21. M.J. Frisch et al., gaussian 98, Revision A.6, Gaussian Inc., Pittsburgh, PA, 1998.1971 322, 65.