Competition and cooperativity between hydrogen bond and σ-hole bond in SCS-(HF)n (n=1 and 2) systems

Journal of Molecular Structure: THEOCHEM

Volumn 952, Issue 1-3, 2010, Pages 90-95

  Li, Qingzhong ^a   Jing, Bo ^a   Liu, Zhenbo ^a   Li, Wenzuo ^a   Cheng, Jianbo ^a   Gong, Baoan ^a   Sun, Jiazhong ^a  

^a YANTAI UNIVERSITY   (China)

Author keywords

Ab initio calculations; Competition; Cooperativity; Hydrogen bond; Sigma hole bond

Indexed keywords

EID: 77954814351     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.04.027     Document Type: Article

References (40)

1. Scheiner S. Hydrogen Bonding: A Theoretical perspective 1997, Oxford University Press, Oxford, NY.
2. Hammerum S. J. Am. Chem. Soc. 2009, 131:8627.
3. Metrangolo P., Resnati G. Halogen Bonding: Fundamentals and Applications 2008, Springer, Berlin.
4. Rissanen K. CrystEngComm 2008, 10:1107.
5. Aakeröy C.B., Fasulo M., Schultheiss N., Desper J., Moore C. J. Am. Chem. Soc. 2007, 129:13772.
6. Valerio G., Raos G., Meille S.V., Metrangolo P., Resnati G. J. Phys. Chem. A 2000, 104:1617.
7. Politzer P., Lane P., Concha M.C., Ma Y.G., Murray J.S. J. Mol. Model. 2007, 13:305.
8. Clark T., Hennemann M., Murray J.S., Politzer P. J. Mol. Model. 2007, 13:291.
9. Murray J.S., Lane P., Politzer P. J. Mol. Model. 2009, 15:723.
10. Murray J.S., Concha M.C., Lane P., Hobza P., Politzer P. J. Mol. Model. 2008, 14:699.
11. Wang W.Z., Ji B.M., Zhang Y. J. Phys. Chem. A 2009, 113:8132.
12. Metrangolo P., Neukirch H., Pilati T., Resnati G. Acc. Chem. Res. 2005, 38:386.
13. Politzer P., Murray J.S., Lane P. Int. J. Quant. Chem. 2007, 107:3046.
14. Alkorta I., Blanco F., Solimannejad M., Elguero J. J. Phys. Chem. A 2008, 112:10856.
15. Mo O., Yanez M., Elguero J. J. Mol. Struct. (THEOCHEM) 1994, 314:73.
16. Gonzaez L., Mo O., Yanez M., Elguero J. J. Mol. Struct. (THEOCHEM) 1996, 371:1.
17. Mo O., Yanez M., Elguero J. J. Chem. Phys. 1992, 97:6628.
18. Gonzaez L., Mo O., Yanez M. J. Chem. Phys. 1998, 109:139.
19. Ziolkowski M., Grabowski S.J., Leszczynski J. J. Phys. Chem. A 2006, 110:6514.
20. Grabowski S.J., Leszczynski J. Chem. Phys. 2009, 355:169.
21. Palusiak M., Grabowski S.J. Struct. Chem. 2008, 19:5.
22. Li Q.Z., An X.L., Gong B.A., Cheng J.B. J. Phys. Chem. A 2007, 111:10166.
23. Li Q.Z., Hu T., An X.L., Gong B.A., Cheng J.B. ChemPhysChem 2008, 9:1942.
24. Li Q.Z., An X.L., Luan F., Li W.Z., Gong B.A., Cheng J.B., Sun J.Z. J. Chem. Phys. 2008, 128:154102.
25. Li Q.Z., Lin Q.Q., Li W.Z., Cheng J.B., Gong B.A., Sun J.Z. ChemPhysChem 2008, 9:2265.
26. Vijay D., Zipse H., Sastry G.N. J. Phys. Chem. B 2008, 112:8863.
27. Bilewicz E., Rybarczyk-Pirek A.J., Dubis A.T., Grabowski S.J. J. Mol. Struct. 2007, 829:208.
28. Andrews L., Bohn R.B., Arlinghaus R.T., Hunt R.D. Chem. Phys. Lett. 1989, 158:564.
29. Boys S.F., Bernardi F. Mol. Phys. 1970, 19:553.
30. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1.
31. Frisch M.J., Trucks G.W., Schlegel H.B., et al. GAUSSIAN 09, revision A.02 2009, Gaussian, Inc., Wallingford, CT.
32. Biegler-König F. AIM2000 2000, University of Applied Sciences, Bielefeld, Germany.
33. Politzer P., Murray J.S. Trends Chem. Phys. 1999, 7:157.
34. Wierzejewska M., Dziadosz M. J. Mol. Struct. 1999, 513:155.
35. Andrews L., Johnson G.L. J. Chem. Phys. 1982, 76:2875.
36. Popelier P.L.A. J. Phys. Chem. A 1998, 102:1873.
37. Bader R.F.W. Atoms in Molecules: A Quantum Theory 1990, Clarendon, Oxford, UK.
38. Cremer D., Kraka E., Slee T.S., Bader R.F.W., Lau C.D.H., Nguyen-Dang T.T., MacDougall P.J. J. Am. Chem. Soc. 1983, 105:5069.
39. Arnold W.D., Oldfield E. J. Am. Chem. Soc. 2000, 122:12835.
40. Bader R.F.W. Chem. Rev. 1991, 91:893.