An ab initio study of P-H⋯P interactions using the PH3⋯PH3 model complex

Journal of Molecular Structure: THEOCHEM

Volumn 625, Issue 1-3, 2003, Pages 25-30

  Wang, Weizhou ^a   Zheng, Wenxu ^a   Pu, Xuemei ^a   Wong, Ning Bew ^b   Tian, Anmin ^a  

^a SICHUAN UNIVERSITY   (China)

^b CITY UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

Ab initio calculation; CP corrected gradient optimization; Natural bond orbital analysis; P H P interactions

Indexed keywords

CARBON; HYDROGEN; PHOSPHORUS; SULFUR;

AB INITIO CALCULATION; ARTICLE; CALCULATION; ELECTRON; ENERGY; GEOMETRY; MODEL; MOLECULAR INTERACTION;

EID: 0038372756     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00736-4     Document Type: Article

References (21)

1. G.R. Desiraju, T. Steiner, The Weak Hydrogen Bond In Structural Chemistry and Biology, Oxford University Press, New York, 1997.
2. M. Nishio, M. Hirota, Y. Umezawa, The CH-Interaction, Wiley, New York, 1998.
3. K.S. Kim, P. Tarakeshwar, J.Y. Lee, Chem. Rev. 100 (2000) 4145.
4. S. Scheiner (Eds.), Molecular Interactions. From van der Waals to Strong Bound Complexes, Wiley, Chichester, 1997.
5. J.A. Jeffrey, W. Saenger, Hydrogen Bonding in Biological Structures, Springer, Berlin, 1991.
6. W. Saenger, J. Jacob, K. Gessler, T. Steiner, D. Hoffmann, H. Sanbe, Chem. Rev. 98 (1998) 1787.
7. N. Bricklebank, S.M. Godfrey, C.A. McAuliffe, R.G. Pritchard, Acta Crystallogr. Sect. C 49 (1993) 1017.
8. H. Winter, J.C. van de Gampel, J.L. de Boer, A. Meetsma, A.L. Spek, Phosphorus and Sulfur 32 (1987) 145.
9. M.J. Frisch, J.A. Pople, J.E. Del Bene, J. Phys. Chem. 89 (1985) 3664.
10. S.F. Boys, F. Bernardi, Mol. Phys. 19 (1970) 553.
11. S. Simon, M. Duran, J.J. Dannenberg, J. Phys. Chem. A103 (1999) 1640.
12. S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105 (1996) 11024.
13. GAUSSIAN 98, Revision A.11, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr. R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh, PA 2001.
14. A.E. Reed, L.A. Curitss, F. Weinhold, Chem. Rev. 88 (1998) 889.
15. A.E. Reed, R.B. Weinstock, F. Weinhold, J. Chem. Phys. 83 (1985) 735.
16. A.E. Reed, R.B. Weinstock, F. Weinhold, J. Chem. Phys. 83 (1985) 1736.
17. J.J. Novoa, M. Planas, M.-H. Whangbo, Chem. Phys. Lett. 325 (1994) 240.
18. J.J. Novoa, M. Planas, M.C. Rovira, Chem. Phys. Lett. 251 (1996) 33.
19. M.C. Rovira, J.J. Novoa, M.-H. Whangbo, J.M. Williams, J. Chem. Phys. 200 (1995) 319.
20. M.C. Rovira, J.J. Novoa, Chem. Phys. Lett. 279 (1997) 140.
21. L. Turi, J.J. Dannenberg, J. Phys. Chem. 99 (1995) 639.