RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3 + CH3Cl → NH3CH+3 + Cl- in aqueous solution

Theoretical Chemistry Accounts

Volumn 102, Issue 1-6, 1999, Pages 165-169

  Naka, Kazunari ^a   Sato, Hirofumi ^b   Morita, Akihiro ^a   Hirata, Fumio ^b   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

Menshutkin reaction; RISM SCF; Solvation effect

Indexed keywords

EID: 84962421015     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050487     Document Type: Article

References (24)

1. Cramer JC, Truhlar DG (1995) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 6. VCH, New York, pp 1-72
2. Gao J (1995) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 7. VCH, New York, pp 115-189
3. (a) Ten-no S, Hirata F, Kato S (1993) Chem Phys Lett 214: 391;
4. (b) Ten-no S, Hirata F, Kato S (1994) J Chem Phys 100: 7443
5. Menshutkin NZ (1890) Phys Chem 5: 589
6. Gao J (1991) J Am Chem Soc 113: 7796
7. Gao J, Xia X (1993) J Am Chem Soc 115: 9667
8. Dillet V, Rinaldi D, Bertrán J, Rivail J-L (1996) J Chem Phys 104: 9437
9. (a) Truong TN, Stefanovich EV (1993) Chem Phys Lett 240: 253;
10. (b) Stefanovich EV, Truong TN (1996) J Chem Phys 105: 2961
11. Truong TN, Truong TT, Stefanovich EV (1997) J Chem Phys 107: 1881
12. (a) Miertús S, Scrocco E, Tomasi J (1981) Chem Phys 55: 117;
13. (b) Tomasi J, Persico M (1994) Chem Rev 94: 2027
14. Fradera X, Amat L, Torrent M, Mestres J, Constans P, Besalú E, Martí J, Simon S, Lobato M, Oliva JM, Luis JM, Andrés JL, Solà M, Carbó R, Duran M (1996) J Mol Struct (THEOCHEM) 371: 171
15. Amovilli C, Mennucci B, Floris FM (1998) J Phys Chem B 102: 3023
16. Sato H, Hirata F, Kato S (1996) J Chem Phys 105: 1546
17. Dunning THJ, Hay PJ (1997) In: Schaefer HF III (ed) Methods of electronic structure theory. Plenum, New York, pp 1
18. Berendsen HJC, Postma JPM, Gunstern WF, Hermas J (1981) In: Pullman B (ed) Intermolecular forces. Reidel, Dordrecht, pp 231
19. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117: 5179
20. Friesner RA (1988) J Phys Chem 92: 3091
21. Chandler D, Singh Y, Richardson DM (1984) J Chem Phys 81: 1975
22. (a) Hammond GS (1955) J Am Chem Soc 77: 334;
23. (b) Leffler J.E. (1953) Science 117: 340
24. Okamoto K, Fukui S, Shingu H (1967) Bull Chem Soc Jpn 40: 1920