-
2
-
-
0001766959
-
-
Wiberg, K. B.; Hadad, C. M.; Rablen, P. R.; Cioslowski, J. J. Am. Chem. Soc. 1992, 114, 8644.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 8644
-
-
Wiberg, K.B.1
Hadad, C.M.2
Rablen, P.R.3
Cioslowski, J.4
-
3
-
-
0001274118
-
-
Wiberg, K. B.; Rablen, P. R. J. Am. Chem, Soc. 1993, 115, 9234.
-
(1993)
J. Am. Chem, Soc.
, vol.115
, pp. 9234
-
-
Wiberg, K.B.1
Rablen, P.R.2
-
5
-
-
0000090597
-
-
Drakenberg, T.; Dahlqvist, K. J.: Forsen, S. J. Phys. Chem. 1972, 76, 2178.
-
(1972)
J. Phys. Chem.
, vol.76
, pp. 2178
-
-
Drakenberg, T.1
Dahlqvist, K.J.2
Forsen, S.3
-
6
-
-
0343791148
-
-
Cf.: Kirkwood, J. G. J. Chem. Phys. 1934, 2, 351. Born, M. Z Phys. 1920, 1, 45
-
Onsager, L. J. Am. Chem. Soc. 1936, 58, 1486. Cf.: Kirkwood, J. G. J. Chem. Phys. 1934, 2, 351. Born, M. Z Phys. 1920, 1, 45.
-
(1936)
J. Am. Chem. Soc.
, vol.58
, pp. 1486
-
-
Onsager, L.1
-
8
-
-
84946893847
-
-
Tomasi, J.; Bonaccorsi, R.; Cammi, R.; Valle, F. O. J. J. Mol. Struct. 1991, 234, 401. Tomasi, J.; Persico, M. Chem, Rev. 1994, 94, 2027
-
Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117. Tomasi, J.; Bonaccorsi, R.; Cammi, R.; Valle, F. O. J. J. Mol. Struct. 1991, 234, 401. Tomasi, J.; Persico, M. Chem, Rev. 1994, 94, 2027.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
10
-
-
0005747134
-
-
Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v, R. J. Comput. Chem. 1983, 4, 249
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 249
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.4
-
11
-
-
36449002507
-
-
Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1293
-
-
Curtiss, L.A.1
Raghavachari, K.2
Pople, J.A.3
-
12
-
-
0041401966
-
-
Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1992, 96, 9030
-
Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221. Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1992, 96, 9030.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
13
-
-
0001358894
-
-
Curtiss, L. A.; Raghavachari, K.; Deutsch, P. W.; Pople, J. A. J. Chem. Phys. 1991, 95, 2433. Curtiss, L. A.; Brand, H.; Nocholas, J. B.; Iton, L. E. Chem. Phys. Lett. 1991, 184, 215. Ma, N. L.; Smith, B. J.; Pople, J. A.; Radom, L. J. Am. Chem. Soc. 1991, 113, 7903
-
Cf.: Curtiss, L. A.; Pople, J. A. J. Chem. Phys. 1991, 95, 7962. Curtiss, L. A.; Raghavachari, K.; Deutsch, P. W.; Pople, J. A. J. Chem. Phys. 1991, 95, 2433. Curtiss, L. A.; Brand, H.; Nocholas, J. B.; Iton, L. E. Chem. Phys. Lett. 1991, 184, 215. Ma, N. L.; Smith, B. J.; Pople, J. A.; Radom, L. J. Am. Chem. Soc. 1991, 113, 7903.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 7962
-
-
Curtiss, L.A.1
Pople, J.A.2
-
14
-
-
0003912310
-
Gaussian 93, Development Version (Revision E.2); Gaussian, Inc
-
Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Foresman, J. B.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Ayala, P. Y.; Wong, M. W.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Pople, J. A. Gaussian 93, Development Version (Revision E.2); Gaussian, Inc.: Pittsburgh, PA, 1993.
-
(1993)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Foresman, J.B.6
Robb, M.A.7
Cheeseman, J.R.8
Keith, T.9
Ayala, P.Y.10
Wong, M.W.11
Replogle, E.S.12
Gomperts, R.13
Andres, J.L.14
Raghavachari, K.15
Binkley, J.S.16
Gonzalez, C.17
Martin, R.L.18
Fox, D.J.19
Defrees, D.J.20
Baker, J.21
Stewart, J.P.22
Pople, J.A.23
more..
-
15
-
-
33845469108
-
-
Ross, B. D.; True, N. S.; Matson, G. B. J. Phys. Chem. 1984, 88, 2675. Cf.: LeMaster, C. B.; True, N. S. J. Phys. Chem. 1989, 93, 1307
-
Ross, B. D.; True, N. S. J. Am. Chem. Soc. 1984, 106, 2451. Ross, B. D.; True, N. S.; Matson, G. B. J. Phys. Chem. 1984, 88, 2675. Cf.: LeMaster, C. B.; True, N. S. J. Phys. Chem. 1989, 93, 1307.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 2451
-
-
Ross, B.D.1
True, N.S.2
-
16
-
-
37049093700
-
-
‡reported therein were based on a transmission coefficient of 1.0, and it was recalculated using 0.5 to be consistent with the values given in ref 15
-
‡reported therein were based on a transmission coefficient of 1.0, and it was recalculated using 0.5 to be consistent with the values given in ref 15.
-
(1980)
J. Chem. Soc., Chem. Commun.
, pp. 456
-
-
Feigel, M.1
-
17
-
-
36549094943
-
-
The G2 and G2/MP2 procedures use the same scaling factor
-
Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622. The G2 and G2/MP2 procedures use the same scaling factor.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
18
-
-
33845279299
-
-
This assumes that internal rotation is adequately represented in the transition state theory model. However, if these modes were weakly coupled to the reaction coordinate and did not participate in intramolecular vibrational redistribution on a time scale shorter than the reaction time, this would not be true and could lead to an error in the calculated entropy of activation
-
This assumes that internal rotation is adequately represented in the transition state theory model. However, if these modes were weakly coupled to the reaction coordinate and did not participate in intramolecular vibrational redistribution on a time scale shorter than the reaction time, this would not be true and could lead to an error in the calculated entropy of activation. Cf.: Kuharski, R. A.; Chandler, D.; Montgomery, J. A., Jr.; Rabii, F.; Singer, S. J. J. Phys. Chem. 1988, 92, 3261.
-
(1988)
J. J. Phys. Chem.
, vol.92
, pp. 3261
-
-
Kuharski, R.A.1
Chandler, D.2
Montgomery, J.A.3
Rabii, F.4
Singer, S.5
-
19
-
-
0003780688
-
-
2nd ed.; Chapman and Hall: London, 1986. Pedley, J. B. et al. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Center: College Station, TX
-
Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: London, 1986. Pedley, J. B. et al. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Center: College Station, TX, 1994.
-
(1994)
Thermochemical Data of Organic Compounds
-
-
Pedley, J.B.1
Naylor, R.D.2
Kirby, S.P.3
-
22
-
-
0001239499
-
-
Duffy, E. M.; Severance, D. L.; Jorgensen, W. L. J. Am. Chem. Soc. 1992, 114, 7535.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7535
-
-
Duffy, E.M.1
Severance, D.L.2
Jorgensen, W.L.3
-
23
-
-
84918195032
-
-
Rabinovitz, M.; Pines, A. J. Am. Chem. Soc. 1969, 91, 1585. Neuman, R. C., Jr.; Woolfenden, W. R.; Jonas, V. J. Phys. Chem. 1969, 73, 3177
-
Rabinovitz, M.; Pines, A. J. Chem. Soc. B 1968, 1110. Rabinovitz, M.; Pines, A. J. Am. Chem. Soc. 1969, 91, 1585. Neuman, R. C., Jr.; Woolfenden, W. R.; Jonas, V. J. Phys. Chem. 1969, 73, 3177.
-
(1968)
J. Chem. Soc. B
, pp. 1110
-
-
Rabinovitz, M.1
Pines, A.2
-
24
-
-
0002548768
-
-
Whittaker, A. G.; Siegel, S. J. Chem. Phys. 1965, 42, 3320. Reeves, L. W.; Shaddick, R. C.; Shaw, K. N. Can. J. Chem. 1971, 49, 3683. Gutowsky, H. S.; Cheng, H. N. J. Chem. Phys. 1975, 63, 2439. Mann, B. E. J. Magn. Reson. 1977, 25, 91. Kietz, E.; Bittrich, H. J. Z. Phys. Chem. 1984, 265, 893
-
Woodbrey, J. C.; Rogers, M. T. J. Am. Chem. Soc. 1962, 84, 13. Whittaker, A. G.; Siegel, S. J. Chem. Phys. 1965, 42, 3320. Reeves, L. W.; Shaddick, R. C.; Shaw, K. N. Can. J. Chem. 1971, 49, 3683. Gutowsky, H. S.; Cheng, H. N. J. Chem. Phys. 1975, 63, 2439. Mann, B. E. J. Magn. Reson. 1977, 25, 91. Kietz, E.; Bittrich, H. J. Z. Phys. Chem. 1984, 265, 893.
-
(1962)
J. Am. Chem. Soc.
, vol.84
, pp. 13
-
-
Woodbrey, J.C.1
Rogers, M.T.2
-
26
-
-
49549147422
-
-
Mann, B. E. J. Magn. Reson. 1976, 21, 17. Alger, J. R.; Prestegard, J. H. J. Magn. Reson. 1977, 27, 137. Led, J. J.; Gesmar, H. J. Magn. Reson. 1982, 49, 444. Gesmar, H.; Led, J. J. J. Magn. Reson. 1986, 68, 95. Grassi, M.; Mann, B. E.; Pickup, B. T.; Spencer, C. M. J. Magn. Reson. 1986, 69, 92. Engler, R. E.; Johnston, E. R.; Wade, C. G. J, Magn. Reson. 1988, 77, 377
-
Dahlquist, F. W.; Longmuir, K. J.; DuVernet, R. B. J. Magn. Reson. 1975, 17, 406. Mann, B. E. J. Magn. Reson. 1976, 21, 17. Alger, J. R.; Prestegard, J. H. J. Magn. Reson. 1977, 27, 137. Led, J. J.; Gesmar, H. J. Magn. Reson. 1982, 49, 444. Gesmar, H.; Led, J. J. J. Magn. Reson. 1986, 68, 95. Grassi, M.; Mann, B. E.; Pickup, B. T.; Spencer, C. M. J. Magn. Reson. 1986, 69, 92. Engler, R. E.; Johnston, E. R.; Wade, C. G. J, Magn. Reson. 1988, 77, 377.
-
(1975)
J. Magn. Reson.
, vol.17
, pp. 406
-
-
Dahlquist, F.W.1
Longmuir, K.J.2
DuVernet, R.B.3
-
27
-
-
0001232909
-
-
Perrin, C. L.; Thobum, J. D.; Kresge, A. J. J. Am. Chem. Soc. 1992, 114, 8800.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 8800
-
-
Perrin, C.L.1
Thobum, J.D.2
Kresge, A.J.3
-
28
-
-
0000078321
-
-
Gao, J. Proc. Indian Acad. Sci. 1994, 106, 507
-
Gao, J. J. Am. Chem. Soc. 1993, 115, 2930. Gao, J. Proc. Indian Acad. Sci. 1994, 106, 507.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2930
-
-
Gao, J.1
-
29
-
-
85022658363
-
Internal Rotation in Molecules
-
Orville-Thomas, W., Ed.; Wiley: London, 1974; Chapter 13. Wiberg, K. B. Physical Organic Chemistry; Wiley: New York
-
Abraham, R. J.; Brentschneider, E. In Internal Rotation in Molecules; Orville-Thomas, W., Ed.; Wiley: London, 1974; Chapter 13. Wiberg, K. B. Physical Organic Chemistry; Wiley: New York, 1965; p 384—5.
-
(1965)
-
-
Abraham, R.J.1
Brentschneider, E.2
-
31
-
-
0542382495
-
-
Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J. Chem. Phys. 1991, 95, 8991
-
Cf.: Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J. Am. Chem. Soc. 1991, 113, 4776. Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J. Chem. Phys. 1991, 95, 8991.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 4776
-
-
Wong, M.W.1
Frisch, M.J.2
Wiberg, K.B.3
-
32
-
-
84962407156
-
-
Rinaldi, D.; Rivail, J.-L.; Rguini, N. J. Comput. Chem. 1992, 13, 675
-
Rinaldi, D.; Ruiz-Lopez, M. F.; Rivail, J.-L. J. Chem. Phys. 1983, 78, 834. Rinaldi, D.; Rivail, J.-L.; Rguini, N. J. Comput. Chem. 1992, 13, 675.
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 834
-
-
Rinaldi, D.1
Ruiz-Lopez, M.F.2
Rivail, J.-L.3
-
33
-
-
33751157732
-
-
c, where A = 0.8, B = 0.72, and C = 0.81. The Becke3LYP functional, as implemented in Gaussian, uses the values of A, B and C suggested by Becke (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) but uses the LYP (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785) correlation functional and the VWN (Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200) local correlation expression rather than the Perdew—Wang (Perdew, J. P. In Electronic Structures of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991) gradient correction for correlation
-
c, where A = 0.8, B = 0.72, and C = 0.81. The Becke3LYP functional, as implemented in Gaussian, uses the values of A, B and C suggested by Becke (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) but uses the LYP (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785) correlation functional and the VWN (Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200) local correlation expression rather than the Perdew—Wang (Perdew, J. P. In Electronic Structures of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991) gradient correction for correlation.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
34
-
-
33751385572
-
-
Tuñón, I.; Silla, E.; Bertrán, J. J. Phys. Chem. 1993, 97, 5547
-
Tortonada, F. R.; Pascual-Ahuir, J.-L.; Silla, E.; Tuñón, I. J. Phys. Chem. 1993, 97, 11087. Tuñón, I.; Silla, E.; Bertrán, J. J. Phys. Chem. 1993, 97, 5547.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 11087
-
-
Tortonada, F.R.1
Pascual-Ahuir, J.-L.2
Silla, E.3
Tuñón, I.4
-
35
-
-
0001217756
-
-
Ammann, C.; Meier, P.; Merbach, A. E. J. Magn. Reson. 1982, 46, 319.
-
(1982)
J. Magn. Reson.
, vol.46
, pp. 319
-
-
Ammann, C.1
Meier, P.2
Merbach, A.E.3
-
37
-
-
0003724789
-
Thermodynamic Properties of Organic Compounds: Estimation Methods
-
Principles and Practice, revised edition; Academic Press: New York
-
Janz, G. J. Thermodynamic Properties of Organic Compounds: Estimation Methods, Principles and Practice, revised edition; Academic Press: New York, 1967.
-
(1967)
-
-
Janz, G.J.1
-
38
-
-
0011402277
-
Techniques of Chemistry, Vol. XVIII: Microwave Molecular Spectra
-
Wiley-Interscience New York
-
Gordy, W.; Cook, R. L. Techniques of Chemistry, Vol. XVIII: Microwave Molecular Spectra; Wiley-Interscience: New York, 1984; pp 569–617.
-
(1984)
, pp. 569-617
-
-
Gordy, W.1
Cook, R.L.2
-
40
-
-
0004255576
-
Quantum Chemistry
-
University Science Books: Mill Valley, CA Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes: The Art of Scientific Computing; FORTRAN Version; Cambridge University Press: New York, 1990; pp 342–349
-
McQuarrie, D. A. Quantum Chemistry; University Science Books: Mill Valley, CA, 1983; pp 262–277. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes: The Art of Scientific Computing; FORTRAN Version; Cambridge University Press: New York, 1990; pp 342–349.
-
(1983)
, pp. 262-277
-
-
McQuarrie, D.A.1
-
44
-
-
0000292738
-
-
Hansen, E. L.; Larsen, N. W.; Nicolaisen, F. M. Chem. Phys. Lett. 1980, 69, 327.
-
(1980)
Chem. Phys. Lett.
, vol.69
, pp. 327
-
-
Hansen, E.L.1
Larsen, N.W.2
Nicolaisen, F.M.3
-
46
-
-
84990648087
-
-
Campoy, G.; Palma, A.; Sandoval, L. Int. J. Quantum Chem. Quantum Chem. Symp. 1989, 23, 355.
-
(1989)
Int. J. Quantum Chem. Quantum Chem. Symp.
, Issue.23
, pp. 355
-
-
Campoy, G.1
Palma, A.2
Sandoval, L.3
|