Empirical corrections for anharmonic zero-point vibrations of hydrogen and deuterium in geometric hydrogen bond correlations

Journal of Molecular Structure

Volumn 706, Issue 1-3 SPEC. ISS., 2004, Pages 115-119

  Limbach, Hans Heinrich ^a   Pietrzak, Mariusz ^a   Benedict, Hans ^a   Tolstoy, Peter M ^a,b   Golubev, Nikolai S ^b   Denisov, Gleb S ^b  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Empirical correction; Geometric isotope effect; Ground state vibration; Hydrogen bond; Valence bond order

Indexed keywords

DEUTERIUM; HYDROGEN;

ARTICLE; CHEMICAL PROCEDURES; CHEMICAL REACTION; CORRELATION ANALYSIS; EMPIRICISM; GEOMETRY; HYDROGEN BOND; MATHEMATICAL MODEL; NUCLEAR MAGNETIC RESONANCE; THEORETICAL MODEL; VIBRATION;

EID: 4444267694     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.03.006     Document Type: Article

References (21)

1. Steiner T., Saenger W. J. Am. Chem. Soc. 114:1992;7123
2. Steiner T., Saenger W. Acta Cryst. B50:1994;348
3. Steiner T. J. Chem. Soc. Chem. Commun. 1995;1331
4. Steiner T. J. Phys. Chem. A. 102:1998;7041
5. Pauling L. J. Am. Chem. Soc. 69:1947;542
6. Brown I.D. Acta Cryst. B48:1992;553
7. Shenderovich I.G., Smirnov S.N., Denisov G.S., Gindin V.A., Golubev N.S., Dunger A., Reibke R., Kirpekar S., Malkina O.L., Limbach H.-H. Ber. Bunsenges. Phys. Chem. 102:1998;422
8. Ramos M., Alkorta I., Elguero J., Golubev N.S., Denisov G.S., Benedict H., Limbach H.-H. J. Phys. Chem. A. 101:1997;9791
9. Picazo O., Alkorta I., Elguero J. J. Org. Chem. 68:2003;7485
10. Benedict H., Limbach H.-H., Wehlan M., Fehlhammer W.-P., Golubev N.S., Janoschek R. J. Am. Chem. Soc. 120:1998;2939
11. Ubbelohde A.R., Gallagher K.J. Acta Cryst. 8:1955;71
12. Lutz H.D. Struct. Bonding (Berlin). 82:1995;85
13. Lutz H.D. J. Mol. Struct. 646:2003;227
14. Lutz H.D., Engelen B. Trends Appl. Spectros. 4:2002;355
15. Sokolov N.D., Vener M.V., Savel'ev V.A. J. Mol. Struct. 222:1990;365
16. Almlöf J. Chem. Phys. Lett. 17:1972;49
17. Kawaguchi K., Hirota E. J. Chem. Phys. 87:1987;6838
18. Kawaguchi K., Hirota E. J. Mol. Struct. 352/353:1995;389
19. Allen F.H., Davies J.E., Galloy J.J., Johnson O., Kennard O., Macrae C.F., Mitchell E.M., Mitchell G.F., Smith J.M., Watson D.G. J. Chem. Inf. Comput. Sci. 31:1991;187
20. Allen F.H. Acta Crystallogr. B58:2002;380
21. Smirnov S.N., Golubev N.S., Denisov G.S., Benedict H., Schah-Mohammedi P., Limbach H.-H. J. Am. Chem. Soc. 118:1996;4094