메뉴 건너뛰기




Volumn 110, Issue 49, 2006, Pages 13290-13294

Rate-determining cooperative effects of bimolecular reactions in solution

Author keywords

[No Author keywords available]

Indexed keywords

BIMOLECULAR REACTIONS; GAMMA FUNCTIONS; MENSCHUTKIN REACTION; TRANSITION STATE THEORY;

EID: 33846105944     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp063120n     Document Type: Article
Times cited : (4)

References (24)
  • 13
    • 33846098226 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, V. G, Montgomery, J. A, Jr, Stratmann, R. E, Burant, J. C, Dapprich, S, Millam, J. M, Daniels, A. D, Kudin, K. N, Strain, M. C, Farkas, O, Tomasi, J, Barone, V, Cossi, M, Cammi, R, Mennucci, B, Pomelli, C, Adamo, C, Clifford, S, Ochterski, J, Petersson, G. A, Ayala, P. Y, Cui, Q, Morokuma, K, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Cioslowski, J, Ortiz, J. V, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Gomperts, R, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A, Peng, C. Y, Nanayakkara, A, Gonzalez, C, Challacombe, M, Gill, P. M. W, Johnson, B. G, Chen, W, Wong, M. W, Andres, J. L, Head-Gordon, M, Replogle, E. S, Pople, J. A. Gaussian 98; Gaussian, Inc, Pittsburgh, PA, 1998
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
  • 24
    • 33846070598 scopus 로고    scopus 로고
    • The rate constant for the diffusion process kd may be estimated according to the model of Smoluchwski (for details, see Steinfeld, J. I, Francisco, J. S, Hase, W. L. In Chemical Kinetics and Dynamics; Prentice Hall: Englewood Cliffs, NJ, 1989, The expression kd, 4π(DA, DB)(rA, rB) makes use of the molecular radii (rA, 3.90 × 10-10, r B, 4.54 × 10-10 m for CH3I and 3-bromopyridine at the B3LYP/CRENBL-6-311, )G(d) level of theory, The diffusion coefficients for CH3I and 3-bromopyridine in acetonitrile may be estimated according to the Stokes, Einstein expression Di, kT/6πγr1. with the experimental viscosity coefficients γ. The values DA, 1.52 × 10-9 and D B, 1.30 × 10-9 m2 s-1 afford a diffusion rate constant
    • 5.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.