Molecular dynamics with a quantum-chemical potential: Solvent effects on an SN2 reaction at nitrogen

Chemistry - A European Journal

Volumn 2, Issue 2, 1996, Pages 191-195

  Liu, Haiyan ^a   Müller Plathe, Florian ^a   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Computer simulations; Molecular dynamics; Nucleophilic substitutions; Quantum chemistry; Solvent effects

Indexed keywords

AB INITIO CALCULATIONS; ION-DIPOLE COMPLEXES; MOLECULAR DYNAMICS SIMULATIONS; NUCLEOPHILIC SUBSTITUTIONS; RADIAL DISTRIBUTION FUNCTIONS; SEMI-EMPIRICAL MODELING; SOLVENT EFFECTS; TRANSITION BARRIER;

CHLORINE; COMPUTER SIMULATION; FUELS; GASES; MOLECULAR DYNAMICS; NITROGEN; QUANTUM CHEMISTRY; SOLVATION; SOLVENTS;

REACTION KINETICS;

EID: 5944256357     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.19960020211     Document Type: Article

References (21)

1. a) M. J. Field, P. A. Bash, M. Karplus, J. Comput. Chem. 1990, 11, 700;
2. b) V. Luzhkov, A. Warshel, ibid. 1992, 13, 199;
3. c) J. Gao, J. Phys. Chem. 1992, 96, 537;
4. d) H. Liu, F. Müller-Plathe, W. F. van Gunsteren, J. Chem. Phys. 1995, 102, 1722.
5. F. Müller-Plathe, W. F. van Gunsteren, Macromolecules 1994, 27, 6040.
6. J. J. P. Stewart, J. Comput. Chem. 1989, 10, 221.
7. P. Beak, J. Li, J. Am. Chem. Soc. 1991, 113, 2796.
8. M. Bühl, H. F. Schaefer III, ibid. 1993, 115, 364.
9. a) J. Chandrasekhar, S. F. Smith, W. L. Jorgensen, J. Am. Chem. Soc. 1985, 107, 154;
10. b) J. Chandrasekhar, W. L. Jorgensen, ibid. 1985, 107, 2974;
11. c) W. L. Jorgensen, J. K. Buckner, J. Phys. Chem. 1986, 90, 4651;
12. d) H.-K. Huang, G. King, S. Creighton, A. Warshel, J. Am. Chem. Soc. 1988, 110, 5297.
13. B. D. Wladkowski, W. D. Allen, J. I. Brauman, J. Phys. Chem. 1994, 98, 13532.
14. B. D. Wladkowski, K. E. Lim, W. D. Allen, J. I. Brauman, J. Am. Chem. Soc. 1992, 114, 9136.
15. S. R. Vande Linde, W. L. Hase, J. Phys. Chem. 1990, 94, 2778.
16. G. M. Torrie, J. P. Valleau, J. Comput. Phys. 1977, 23, 187.
17. W. F. van Gunsteren, H. J. C. Berendsen, Groningen Molecular Simulation (GROMOS) Library Manual, Biomos, Nijenborgh 4, 9747 AG Groningen (The Netherlands).
18. J.-P. Ryckaert, G. Ciccotti, H. J. C. Berendsen, J. Comput. Phys. 1977, 23, 327.
19. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, J. R. Haak, J. Chem. Phys. 1984, 81, 3684.
20. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, J. A. Pople, Gaussian 92, Revision B, Gaussian, Pittsburgh PA, 1992.
21. J. J. P. Stewart, QCPE Program No. 455.