-
4
-
-
0031058541
-
-
Gilson, M. K.; Given. J. A.; Bush, B. L.; McCammon, J. A. Biophys. J. 1997, 72, 1047.
-
(1997)
Biophys. J.
, vol.72
, pp. 1047
-
-
Gilson, M.K.1
Given, J.A.2
Bush, B.L.3
McCammon, J.A.4
-
5
-
-
0033520120
-
-
Shubsda, M. F.; McPike, M. P.; Goodisman, J.; Dabrowiak, J. C. Biochemistry 1999, 38, 10147.
-
(1999)
Biochemistry
, vol.38
, pp. 10147
-
-
Shubsda, M.F.1
McPike, M.P.2
Goodisman, J.3
Dabrowiak, J.C.4
-
8
-
-
0025886180
-
-
Williams, D. H.; Cox, J. P. L.; Doig, A. J.; Gardner, M.; Gerhard, V.; Kaye, P.; Lal, A.; Nicholls, I. A.; Salter, C. J.; Mitchell, R. C. J. Am. Chem. Soc. 1991, 113, 7020.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 7020
-
-
Williams, D.H.1
Cox, J.P.L.2
Doig, A.J.3
Gardner, M.4
Gerhard, V.5
Kaye, P.6
Lal, A.7
Nicholls, I.A.8
Salter, C.J.9
Mitchell, R.C.10
-
10
-
-
0027054352
-
-
Searle, M. S.; Williams, D. H.; Gerhard, U. J. Am. Chem. Soc. 1992, 114, 10697.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10697
-
-
Searle, M.S.1
Williams, D.H.2
Gerhard, U.3
-
12
-
-
0000913277
-
-
Mammen, M.; Shakhnovich, E. I.; Deutch, J. M.; Whitesides, G. M. J. Org. Chem. 1998, 63, 3821.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 3821
-
-
Mammen, M.1
Shakhnovich, E.I.2
Deutch, J.M.3
Whitesides, G.M.4
-
14
-
-
33344476386
-
-
The symmetry numbers were introduced in the rotational partition function by: Ehnrenfest, P.; Trkal, V. Proc. Sect. Sci., Amsterdam 1920, 23, 162. See also: Mayer, J. E.; Brunauer, S.; Mayer, M. G. J. Am. Chem. Soc. 1933, 55, 37.
-
(1920)
Proc. Sect. Sci., Amsterdam
, vol.23
, pp. 162
-
-
Ehnrenfest, P.1
Trkal, V.2
-
15
-
-
0242528033
-
-
The symmetry numbers were introduced in the rotational partition function by: Ehnrenfest, P.; Trkal, V. Proc. Sect. Sci., Amsterdam 1920, 23, 162. See also: Mayer, J. E.; Brunauer, S.; Mayer, M. G. J. Am. Chem. Soc. 1933, 55, 37.
-
(1933)
J. Am. Chem. Soc.
, vol.55
, pp. 37
-
-
Mayer, J.E.1
Brunauer, S.2
Mayer, M.G.3
-
18
-
-
0242612773
-
-
note
-
3h example, consider a (hypothetical) reaction inducing this change in symmetry, that is, an isomerization or a trisubstituion reaction of benzene (reactant A). The change in rotational entropy due to the change in the symmetry numbers is R ln(6/12) = -5.76 J/(K·mol). That is, in eq V, the entropic symmetry term adds (twice negative) to the total rotational entropy, reflecting the conversion to a lower symmetry (A to B).
-
-
-
-
20
-
-
0001461441
-
-
The first report recognizing the difficulties with the symmetry numbers in systems that change the symmetry is probably: Pitzer, K. S. J. Chem. Phys. 1939, 7, 251. See also: Pitzer, K. S., Ed. Molecular Structure and Statistical Thermodynamics. Selected Papers of K. S. Pitzer; World Scientific: Singapore, 1993; pp 189 and a comment on p 194.
-
(1939)
J. Chem. Phys.
, vol.7
, pp. 251
-
-
Pitzer, K.S.1
-
21
-
-
0001461441
-
-
World Scientific: Singapore; and a comment on p 194
-
The first report recognizing the difficulties with the symmetry numbers in systems that change the symmetry is probably: Pitzer, K. S. J. Chem. Phys. 1939, 7, 251. See also: Pitzer, K. S., Ed. Molecular Structure and Statistical Thermodynamics. Selected Papers of K. S. Pitzer; World Scientific: Singapore, 1993; pp 189 and a comment on p 194.
-
(1993)
Molecular Structure and Statistical Thermodynamics. Selected Papers of K. S. Pitzer
, pp. 189
-
-
Pitzer, K.S.1
-
22
-
-
0000504936
-
-
Zabrodsky, H.; Peleg, S.; Avnir, D. J. Am. Chem. Soc, 1992, 114, 7843.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7843
-
-
Zabrodsky, H.1
Peleg, S.2
Avnir, D.3
-
23
-
-
0001204924
-
-
Zabrodsky, H.; Peleg, S.; Avnir, D. J. Am. Chem. Soc. 1993, 115, 8278.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 8278
-
-
Zabrodsky, H.1
Peleg, S.2
Avnir, D.3
-
24
-
-
0001965120
-
-
Rouvray, D., Ed.; John Wiley and Sons: New York
-
Avnir, D.; Katzenelson, O.; Keinan S.; Pinsky, M.; Pinto, Y.; Salomon, Y.; Zabrodsky, H. In Concepts in Chemistry: A Contemporary Challenge; Rouvray, D., Ed.; John Wiley and Sons: New York, 1997; p 283.
-
(1997)
Concepts in Chemistry: A Contemporary Challenge
, pp. 283
-
-
Avnir, D.1
Katzenelson, O.2
Keinan, S.3
Pinsky, M.4
Pinto, Y.5
Salomon, Y.6
Zabrodsky, H.7
-
28
-
-
0034647806
-
-
Katzenelson, O.; Edelstein, J.; Avnir, D. Tetrahedron: Asymmetry 2000, 11, 2695.
-
(2000)
Tetrahedron: Asymmetry
, vol.11
, pp. 2695
-
-
Katzenelson, O.1
Edelstein, J.2
Avnir, D.3
-
30
-
-
0035925844
-
-
Keinan, S.; Avnir, D. J. Chem. Soc., Dalton Trans. 2001, 6, 941.
-
(2001)
J. Chem. Soc., Dalton Trans.
, vol.6
, pp. 941
-
-
Keinan, S.1
Avnir, D.2
-
33
-
-
0003851335
-
-
W. H. Freeman and Co.: San Francisco
-
Wall, F. T. Chemical Thermodynamics; W. H. Freeman and Co.: San Francisco, 1958; p 271.
-
(1958)
Chemical Thermodynamics
, pp. 271
-
-
Wall, F.T.1
-
37
-
-
33748819824
-
-
Bock, H.; Ruppert, K.; Nothler, C.; Havlas, Z.; Herrmann, H.-F.; Arad, C.; Godel, I.; John, A.; Meuret, J.; Nick, S.; Rauschenbach, A.; Seitz, W.; Vaupel, T.; Solouki, B. Angew. Chem., Int. Ed. Engl. 1992, 31, 550.
-
(1992)
Angew. Chem., Int. Ed. Engl.
, vol.31
, pp. 550
-
-
Bock, H.1
Ruppert, K.2
Nothler, C.3
Havlas, Z.4
Herrmann, H.-F.5
Arad, C.6
Godel, I.7
John, A.8
Meuret, J.9
Nick, S.10
Rauschenbach, A.11
Seitz, W.12
Vaupel, T.13
Solouki, B.14
-
40
-
-
0000621373
-
-
Shibata, K.; Kulkarni, A. A.; Ho. D. M.; Pascal, R. A. J. Org. Chem. 1995, 60, 428.
-
(1995)
J. Org. Chem.
, vol.60
, pp. 428
-
-
Shibata, K.1
Kulkarni, A.A.2
Ho, D.M.3
Pascal, R.A.4
-
41
-
-
0013218040
-
-
Hursthouse, M. B.; Smith, V. B.; Massey, A. G. J. Fluorine Chem. 1977, 10, 145.
-
(1977)
J. Fluorine Chem.
, vol.10
, pp. 145
-
-
Hursthouse, M.B.1
Smith, V.B.2
Massey, A.G.3
-
42
-
-
0242444528
-
-
note
-
1 does not change the basic arguments of this section.
-
-
-
-
45
-
-
0031832810
-
-
Bock, H.; Sievert, M.; Havlas, Z. Chem.-Eur. J. 1998, 4, 677.
-
(1998)
Chem.-Eur. J.
, vol.4
, pp. 677
-
-
Bock, H.1
Sievert, M.2
Havlas, Z.3
-
46
-
-
0030750823
-
-
Qiao, X.; Ho, D. M.; Pascal, R. A. Angew. Chem., Int. Ed. Engl. 1997, 36, 1531.
-
(1997)
Angew. Chem., Int. Ed. Engl.
, vol.36
, pp. 1531
-
-
Qiao, X.1
Ho, D.M.2
Pascal, R.A.3
-
47
-
-
84990134893
-
-
Staab, H. A.; Saupe, T. Angew. Chem., Int. Ed. Engl. 1988, 27, 865.
-
(1988)
Angew. Chem., Int. Ed. Engl.
, vol.27
, pp. 865
-
-
Staab, H.A.1
Saupe, T.2
-
49
-
-
0039893753
-
-
Llamas-Saiz, A. L.; Foces-Foces, C.; Elguero, J. J. Mol. Struct. 1994, 328, 297.
-
(1994)
J. Mol. Struct.
, vol.328
, pp. 297
-
-
Llamas-Saiz, A.L.1
Foces-Foces, C.2
Elguero, J.3
-
51
-
-
0001665685
-
-
Einspahr, H.; Robert, J.-B.; Marsh, R. E.; Roberts, J. D. Acta Crystallogr., Sect. B 1973, 29, 1611.
-
(1973)
Acta Crystallogr., Sect. B
, vol.29
, pp. 1611
-
-
Einspahr, H.1
Robert, J.-B.2
Marsh, R.E.3
Roberts, J.D.4
-
52
-
-
0242696893
-
-
note
-
The structure for symmetric proton position was taken as the average of those determined by X-ray diffraction in refs 50 and 51. In the case of the asymmetric position, the structures of refs 52 and 53 were averaged. In all cases, the distances N-H-N computed by ab initio quantum chemical methods were taken into account as reported in ref 54.
-
-
-
-
53
-
-
0000473883
-
-
Kanters, J. A.; Schouten, A.; Kroon, J. Acta Crystallogr., Sect. C 1991, 47, 807.
-
(1991)
Acta Crystallogr., Sect. C
, vol.47
, pp. 807
-
-
Kanters, J.A.1
Schouten, A.2
Kroon, J.3
-
54
-
-
33748444293
-
-
Bartoszak, E.; Jaskolski, M. Acta Crystallogr., Sect. B 1994, 50, 358.
-
(1994)
Acta Crystallogr., Sect. B
, vol.50
, pp. 358
-
-
Bartoszak, E.1
Jaskolski, M.2
-
55
-
-
0001233544
-
-
Kanters, J. A.; Terltorst, E. H.; Kroon, J. Acta Crystallogr., Sect. C 1992, 48, 328.
-
(1992)
Acta Crystallogr., Sect. C
, vol.48
, pp. 328
-
-
Kanters, J.A.1
Terltorst, E.H.2
Kroon, J.3
-
56
-
-
33751155549
-
-
Wozniak, K.; He, H.; Klinowski, J.; Jones, W.; Barr, T. L. J. Phys. Chem. 1995, 99, 14667.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 14667
-
-
Wozniak, K.1
He, H.2
Klinowski, J.3
Jones, W.4
Barr, T.L.5
-
58
-
-
0242444526
-
-
note
-
Data taken from ref 56; the molecular structures of the anions are after geometry optimization, using DFT calculations; the distortions were attributed there to the Jahn-Teller effect.
-
-
-
-
59
-
-
0000468210
-
-
Green, W. E.; Gorun, S. M.; Fitzgerald, G.; Fowler, P. W.; Ceulemans, A.; Titeca, B. C. J. Phys. Chem. A 1996, 100, 14892.
-
(1996)
J. Phys. Chem. A
, vol.100
, pp. 14892
-
-
Green, W.E.1
Gorun, S.M.2
Fitzgerald, G.3
Fowler, P.W.4
Ceulemans, A.5
Titeca, B.C.6
-
60
-
-
0242696892
-
-
note
-
56
-
-
-
|