Theoretical investigation of weak hydrogen bonds to sulfur

Journal of Chemical Physics

Volumn 119, Issue 6, 2003, Pages 3208-3218

  Wennmohs, F ^a,b   Staemmler, V ^a   Schindler, M ^b  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b BAYER CROPSCIENCE AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; INTERFACIAL ENERGY; MOLECULAR DYNAMICS; NUMERICAL ANALYSIS; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SULFUR; VAN DER WAALS FORCES;

DIMETHYLSULFIDE; DIMETHYLTHIOCARBONYL; INTERACTION ENERGIES; MOLLER-PLESSET PERTURBATION THEORY;

HYDROGEN BONDS;

EID: 0042380111     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1588291     Document Type: Article

References (43)

1. S. Scheiner, Hydrogen Bonding: A theoretical perspective (Oxford University Press, Oxford, 1997).
2. G. R. Desiraju and T. Steiner, The Weak Hydrogen Bond in Structural Chemistry and Biology, Vol. 9 of Monographs on Crystallography (International Union of Crystallography, Oxford University Press, New York, 1999).
3. B. P. Klaholz, A. Mitschler, and D. Moras, J. Mol. Biol. 302, 155 (2000).
4. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998).
5. K. N. Kirschner and R. J. Woods, J. Phys. Chem. A 105, 4150 (2001).
6. A. Serrallach, R. Meyer, and H. H. Günthard, J. Mol. Spectrosc. 52, 94 (1974).
7. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
8. S. Huzinaga, Approximate Atomic Functions (University of Alberta, Canada, 1971), Vols. I and II.
9. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
10. R. Ahlrichs, F. Keil, H. Lischka, W. Kutzelnigg, and V. Staemmler, J. Chem. Phys. 63, 455 (1975).
11. R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, and W. Kutzelnigg, J. Chem. Phys. 62, 1235 (1975).
12. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
13. J. A. Ippolito, R. S. Alexander, and D. W. Christianson, J. Mol. Biol. 215, 457 (1990).
14. R. Ahlrichs and P. Scharf, Adv. Chem. Phys. 67, 501 (1987).
15. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
16. R. Fink and V. Staemmler, Theor. Chim. Acta 87, 129 (1993).
17. K. Andersson et al., Computer code MOLCAS, version 5, Lund University, Sweden, 2000.
18. NWCHEM, a computational chemistry package for parallel computers, version 4.1, High Performance Computational Chemistry Group, Pacific Northwest National Laboratory, Richland, WA, 2002.
19. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
20. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1998).
21. W. Kabsch and C. Sander, Biopolymers 22, 2577 (1983).
22. A. Halkier, W. Klopper, T. Helgaker, P. Jorgensen, and P. R. Taylor, J. Chem. Phys. 111, 9157 (1999).
23. G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures (Springer-Verlag, Berlin, 1991).
24. S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami, and K. Tanabe, J. Chem. Phys. 110, 11906 (1999).
25. J. R. Goebel, B. S. Ault, and J. E. D. Bene, J. Phys. Chem. A 105, 11365 (2001).
26. G. D. Markham and C. W. Bock, J. Phys. Chem. 99, 10118 (1995).
27. T. A. Halgren, J. Comput. Chem. 17, 520 (1996).
28. P. R. Rablen, J. W. Lockmann, and W. L. Jorgensen, J. Phys. Chem. A 102, 3782 (1998).
29. M. Reiher, D. Sellmann, and B. A. Hess, Theor. Chem. Acc. 106, 379 (2001).
30. J. A. Platts, S. T. Howard, and B. R. F. Bracke, J. Am. Chem. Soc. 118, 2726 (1996).
31. R. F. W. Bader, Chem. Rev. 91, 893 (1991).
32. R. F. W. Bader, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. S. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK, 1998), Vol. 1, pp. 64-86.
33. G. L. Sosa, N. M. Peruchena, R. H. Contreras, and E. A. Castro, J. Mol. Spectrosc. 577, 219 (2002).
34. P. L. A. Popelier and R. F. W. Bader, Chem. Phys. Lett. 189, 542 (1992).
35. U. Koch and P. L. A. Popelier, J. Phys. Chem. 99, 9747 (1995).
36. M. T. Caroll and R. F. W. Bader, Mol. Phys. 65, 695 (1988).
37. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976).
38. W. Chen and M. S. Gordon, J. Phys. Chem. 100, 14316 (1996).
39. M. W. Schmidt et al., J. Comput. Chem. 14, 1347 (1993).
40. F. Weinhold, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman. H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK, 1998), Vol. 3, pp. 1792-1811.
41. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, and F. Weinhold, Computer code NBO 4.M, Theoretical Chemistry Institute, University of Wisconsin, Madison, 1999.
42. F. de Proft, C. van Alsenoy, A. Peeters, W. Langenaeker, and P. Geerlings, J. Comput. Chem. 23, 1198 (2002).
43. S. S. C. Ammal and P. Venuvanalingam, J. Phys. Chem. A 104, 10859 (2000).