Temperature dependence of hydrogen bonding in alcohols

Journal of Molecular Liquids

Volumn 85, Issue 1-2, 2000, Pages 105-125

  Huelsekopf, M ^b   Ludwig, R ^a  

^a TU DORTMUND UNIVERSITY   (Germany)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000583914     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0167-7322(99)00168-3     Document Type: Article

References (36)

1. F. Weinhold, J. Chem. Phys., 100 (1998), 367.
2. F. Weinhold, J. Chem. Phys., 109 (1998), 373.
3. F. Weinhold, J. Mol. Struct. (THEOCHEM), 388 (1997), 181.
4. R. Ludwig, F. Weinhold and T. C. Farrar, J. Chem. Phys., 103 (1995) 6941.
5. R. Ludwig, F. Weinhold and T. C. Farrar, J. Chem. Phys., 102 (1995) 5118.
6. R. Ludwig, F. Weinhold and T. C. Farrar, J. Chem. Phys., 103 (1995) 3636.
7. R. Ludwig, F. Weinhold and T. C. Farrar, J. Chem. Phys., 107 (1997) 499.
8. D. A. McQuarrie, Statistical Mechanics, Harper Collins, New York, 1976.
9. In principle the QCE methodology could be extended to a much broader range of condensed phase phenomena involving weaker noncovalent interactions. However, the practical feasibility of determining optimized cluster structures and vibrational properties (in particular, the usefulness of the harmonic approximation) is significantly improved as the cluster binding energies become large compared to ambient kT, a distinguishing characteristic of H-bonded systems.
10. A. Brodsky, Chem. Phys. Lett. 261 (1996) 563.
11. W.L. Jorgensen, J. Chem. Phys. 90 (1986) 1276.
12. L. Saiz, J.A. Padró and E. Guàrdia, J. Chem. Phys. 101 (1997) 78.
13. S. Sarkar and R.N. Joarder, J. Chem. Phys. 99 (1993) 2032.
14. S. Sarkar and R.N. Joarder, J. Chem. Phys. 100 (1994) 5118.
15. A. Karmaker, S. Sarkar and R.N. Joarder, J. Phys. Chem. 99 (1995) 501.
16. Landoldt-Börnstein, New Series, Vol. IV/6, p.32, Springer-Verlag, Berlin, 1991.
17. A, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.J.P. Steward, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Revision A.1., (Pittsburgh, PA: Gaussian, Inc.).
18. For an authorative description of the ab initio methods and basis sets employed here, see W.G. Hehre, L. Radom, P.v.R. Schleyer, and J.A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986.
19. P. Hobza and R. Zahradnik, Chem. Rev. 88 (1988) 871.
20. S. F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553.
21. J.P. Foster and F. Weinhold, J. Am. Chem. Soc. 102 (1980) 7211; A.E. Reed and F. Weinhold, J. Chem. Phys. 78 (1983) 4066.; E. Glendening, A.E. Reed, J.E. Carpenter, and F. Weinhold, NBO 4.0 Program Manual, Univ. of Wisconsin Theoretical Chemistry Institute Technical Report WISC-TCI-756, 1996.
22. J.P. Foster and F. Weinhold, J. Am. Chem. Soc. 102 (1980) 7211; A.E. Reed and F. Weinhold, J. Chem. Phys. 78 (1983) 4066.; E. Glendening, A.E. Reed, J.E. Carpenter, and F. Weinhold, NBO 4.0 Program Manual, Univ. of Wisconsin Theoretical Chemistry Institute Technical Report WISC-TCI-756, 1996.
23. J.P. Foster and F. Weinhold, J. Am. Chem. Soc. 102 (1980) 7211; A.E. Reed and F. Weinhold, J. Chem. Phys. 78 (1983) 4066.; E. Glendening, A.E. Reed, J.E. Carpenter, and F. Weinhold, NBO 4.0 Program Manual, Univ. of Wisconsin Theoretical Chemistry Institute Technical Report WISC-TCI-756, 1996.
24. R.K. Kakar and C. R. Quade, J. Chem. Phys. 72 (1980) 4300.
25. H. Fang and R.L. Swofford, Chem. Phys. Lett. 105 (1984) 5.
26. J.P. Perchard and M.L. Josien, J. Chim. Phys. Biol. 65 (1968) 856.
27. R.A. Shaw, H. Wieser, R. Dutlerand A. Rauk, J. Am. Chem. Soc. 112 (1990), 5401.
28. S. Coussan, Y. Bouteiller, J.P. Perchard and W.Q. Zheng, J. Phys. Chem. A 102 (1998) 5789.
29. A.E. Reed, L.A. Curtiss, and F. Weinhold, Chem. Rev. 88 (1988) 899.
30. B.F. King and F. Weinhold, J. Chem. Phys. 103 (1995) 333.
31. I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, New York, 1976.
32. J.D. Cruzan, L.B. Braly, K. Liu, M.G. Brown, J.G. Loeser and R.J. Saykally, Science 271 (1996) 59.
33. K. Liu, M.G. Brown, J.D. Cruzan and R.J. Saykally, Science 271 (1996) 62.
34. K. Liu, J.D. Cruzan and R.J. Saykally, Science 271 (1996) 929.
35. J.P. Chauvel and N.S. True, Chem. Phys. 95 (1985) 435.
36. J.T. Arnold and M.E. Packard, J. Chem. Phys. 19 (1951) 1609.