-
2
-
-
0004258726
-
-
2 nd ed., Chapman and Hall, London, and references therein.
-
R. P. Bell, The Proton in Chemistry, 2 nd ed., Chapman and Hall, London, 1973, and references therein.
-
(1973)
The Proton in Chemistry
-
-
Bell, R.P.1
-
5
-
-
45249121299
-
-
(Eds.: H. Yamamoto, K. Ishihara), Wiley-VCH, Weinheim.
-
Acid Catalysis in Modern Organic Synthesis (Eds.:, H. Yamamoto, K. Ishihara,), Wiley-VCH, Weinheim, 2008.
-
(2008)
Acid Catalysis in Modern Organic Synthesis
-
-
-
6
-
-
77956592764
-
-
in (Eds.: S. D. Jackson, J. S. J. Hargreaves), Wiley-VCH, Weinheim, p. .
-
K. Arata, in Metal Oxide Catalysis, Vol. 2 (Eds.:, S. D. Jackson, J. S. J. Hargreaves,), Wiley-VCH, Weinheim, 2009 p. 665.
-
(2009)
Metal Oxide Catalysis, Vol. 2
, pp. 665
-
-
Arata, K.1
-
8
-
-
37249060052
-
-
B. P. Pedersen, M. J. Buch-Pedersen, J. Preben Morth, M. G. Palmgren, P. Nissen, Nature 2007, 450, 1111.
-
(2007)
Nature
, vol.450
, pp. 1111
-
-
Pedersen, B.P.1
Buch-Pedersen, M.J.2
Morth, J.P.3
Palmgren, M.G.4
Nissen, P.5
-
10
-
-
79955784972
-
-
D. Himmel, S. K. Goll, I. Leito, I. Krossing, Angew. Chem. 2010, 122, 7037
-
(2010)
Angew. Chem.
, vol.122
, pp. 7037
-
-
Himmel, D.1
Goll, S.K.2
Leito, I.3
Krossing, I.4
-
13
-
-
0011170266
-
-
I. A. Koppel, R. W. Taft, F. Anvia, S.-Z. Zhu, L.-Q. Hu, K.-S. Sung, D. D. DesMarteau, L. M. Yagupolskii, Y. L. Yagupolskii, N. V. Ignat'ev, N. V. Kondratenko, A. Y. Volkonskii, V. M. Vlasov, R. Notario, P.-C. Maria, J. Am. Chem. Soc. 1994, 116, 3047.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 3047
-
-
Koppel, I.A.1
Taft, R.W.2
Anvia, F.3
Zhu, S.-Z.4
Hu, L.-Q.5
Sung, K.-S.6
Desmarteau, D.D.7
Yagupolskii, L.M.8
Yagupolskii, Y.L.9
Ignat'ev, N.V.10
Kondratenko, N.V.11
Volkonskii, A.Y.12
Vlasov, V.M.13
Notario, R.14
Maria, P.-C.15
-
14
-
-
67650832095
-
-
I. Leito, E. Raamat, A. Kütt, J. Saame, K. Kipper, I. A. Koppel, I. Koppel, M. Zhang, M. Mishima, L. M. Yagupolskii, R. Y. Garlyauskayte, A. A. Filatov, J. Phys. Chem. A 2009, 113, 8421.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 8421
-
-
Leito, I.1
Raamat, E.2
Kütt, A.3
Saame, J.4
Kipper, K.5
Koppel, I.A.6
Koppel, I.7
Zhang, M.8
Mishima, M.9
Yagupolskii, L.M.10
Garlyauskayte, R.Y.11
Filatov, A.A.12
-
15
-
-
77957320583
-
-
I. Leito, I. A. Koppel, P. Burk, S. Tamp, M. Kutsar, M. Mishima, J.-L. M. Abboud, J. Z. Davalos, R. Herrero, R. Notario, J. Phys. Chem. A 2010, 114, 10694.
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 10694
-
-
Leito, I.1
Koppel, I.A.2
Burk, P.3
Tamp, S.4
Kutsar, M.5
Mishima, M.6
Abboud, J.-L.M.7
Davalos, J.Z.8
Herrero, R.9
Notario, R.10
-
16
-
-
0034737982
-
-
I. A. Koppel, P. Burk, I. Koppel, I. Leito, T. Sonoda, M. Mishima, J. Am. Chem. Soc. 2000, 122, 5114.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 5114
-
-
Koppel, I.A.1
Burk, P.2
Koppel, I.3
Leito, I.4
Sonoda, T.5
Mishima, M.6
-
17
-
-
84961976132
-
-
C. P. Kelly, C. J. Cramer, D. G. Truhlar, J. Phys. Chem. B 2006, 110, 16066.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 16066
-
-
Kelly, C.P.1
Cramer, C.J.2
Truhlar, D.G.3
-
20
-
-
34547433091
-
-
G. Ciancaleoni, C. Zuccaccia, D. Zuccaccia, A. Macchioni, Organometallics 2007, 26, 3624.
-
(2007)
Organometallics
, vol.26
, pp. 3624
-
-
Ciancaleoni, G.1
Zuccaccia, C.2
Zuccaccia, D.3
Macchioni, A.4
-
21
-
-
33744950898
-
-
T. Li, A. J. Lough, C. Zuccaccia, A. Macchioni, R. H. Morris, Can. J. Chem. 2006, 84, 164.
-
(2006)
Can. J. Chem.
, vol.84
, pp. 164
-
-
Li, T.1
Lough, A.J.2
Zuccaccia, C.3
Macchioni, A.4
Morris, R.H.5
-
22
-
-
0038641665
-
-
A. Noda, M. A. B. H. Susan, K. Kudo, S. Mitsushima, K. Hayamizu, M. Watanabe, J. Phys. Chem. B 2003, 107, 4024.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 4024
-
-
Noda, A.1
Susan, M.A.B.H.2
Kudo, K.3
Mitsushima, S.4
Hayamizu, K.5
Watanabe, M.6
-
23
-
-
0348193010
-
-
C. Kalidas, G. Hefter, Y. Marcus, Chem. Rev. 2000, 100, 819.
-
(2000)
Chem. Rev.
, vol.100
, pp. 819
-
-
Kalidas, C.1
Hefter, G.2
Marcus, Y.3
-
25
-
-
33845279095
-
-
Y. Marcus, M. J. Kamlet, R. W. Taft, J. Phys. Chem. 1988, 92, 3613.
-
(1988)
J. Phys. Chem.
, vol.92
, pp. 3613
-
-
Marcus, Y.1
Kamlet, M.J.2
Taft, R.W.3
-
30
-
-
84961980477
-
-
J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999.
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
31
-
-
84946893847
-
-
S. Miertus, E. Scrocco, J. Tomasi, Chem. Phys. 1981, 55, 117.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
32
-
-
84961986752
-
-
M. Cossi, G. Scalamani, N. Rega, V. Barone, J. Chem. Phys. 2002, 117, 43.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43
-
-
Cossi, M.1
Scalamani, G.2
Rega, N.3
Barone, V.4
-
34
-
-
0034656445
-
-
A. Schäfer, A. Klamt, D. Sattel, J. C. W. Lohrenz, F. Eckert, Phys. Chem. Chem. Phys. 2000, 2, 2187.
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 2187
-
-
Schäfer, A.1
Klamt, A.2
Sattel, D.3
Lohrenz, J.C.W.4
Eckert, F.5
-
35
-
-
84962424862
-
-
J. D. Thompson, C. J. Cramer, D. G. Truhlar, J. Phys. Chem. A 2004, 108, 6532.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 6532
-
-
Thompson, J.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
36
-
-
84962345519
-
-
C. P. Kelly, C. J. Cramer, D. G. Truhlar, J. Chem. Theory Comput. 2005, 1, 1133.
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 1133
-
-
Kelly, C.P.1
Cramer, C.J.2
Truhlar, D.G.3
-
37
-
-
66349120487
-
-
A. V. Marenich, C. J. Cramer, D. G. Truhlar, J. Phys. Chem. B 2009, 113, 6378.
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 6378
-
-
Marenich, A.V.1
Cramer, C.J.2
Truhlar, D.G.3
-
39
-
-
1642535349
-
-
Y. Fu, L. Liu, R.-Q. Li, R. Liu, Q.-X. Guo, J. Am. Chem. Soc. 2004, 126, 814.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 814
-
-
Fu, Y.1
Liu, L.2
Li, R.-Q.3
Liu, R.4
Guo, Q.-X.5
-
40
-
-
50549095337
-
-
V. S. Bryantsev, M. S. Diallo, W. A. Goddard III, J. Phys. Chem. B 2008, 112, 9709.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 9709
-
-
Bryantsev, V.S.1
Diallo, M.S.2
Goddard III, W.A.3
-
41
-
-
84962402636
-
-
note
-
o is used.
-
-
-
-
42
-
-
33846788241
-
-
Gaussian, Inc., Wallingford CT
-
Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.
-
(2004)
Gaussian 03, Revision D.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
43
-
-
0012154673
-
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople, J. Chem. Phys. 1998, 109, 7764.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 7764
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Rassolov, V.4
Pople, J.A.5
-
44
-
-
0000301294
-
-
M. D. Tissandier, K. A. Cowen, W. Y. Feng, E. Gundlach, M. H. Cohen, A. D. Earhart, J. V. Coe, J. Phys. Chem. A 1998, 102, 7787.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7787
-
-
Tissandier, M.D.1
Cowen, K.A.2
Feng, W.Y.3
Gundlach, E.4
Cohen, M.H.5
Earhart, A.D.6
Coe, J.V.7
-
45
-
-
0004004326
-
-
in (Eds.: P. Schuster, G. Zundel, C. Sandorfy), North-Holland, Amsterdam.
-
G. Zundel, in The Hydrogen Bond: Recent Developments in Theory and Experiments, Vol. 2 (Eds.:, P. Schuster, G. Zundel, C. Sandorfy,), North-Holland, Amsterdam, 1976.
-
(1976)
The Hydrogen Bond: Recent Developments in Theory and Experiments, Vol. 2
-
-
Zundel, G.1
-
48
-
-
76149097541
-
-
E. S. Stoyanov, I. V. Stoyanova, C. A. Reed, J. Am. Chem. Soc. 2010, 132, 1484.
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 1484
-
-
Stoyanov, E.S.1
Stoyanova, I.V.2
Reed, C.A.3
-
49
-
-
84962349716
-
-
note
-
[60a] was taken for the BFHC calculations.
-
-
-
-
50
-
-
0041573625
-
-
M. J. Kamlet, J.-L. M. Abboud, M. H. Abraham, R. W. Taft, J. Org. Chem. 1983, 48, 2877.
-
(1983)
J. Org. Chem.
, vol.48
, pp. 2877
-
-
Kamlet, M.J.1
Abboud, J.-L.M.2
Abraham, M.H.3
Taft, R.W.4
-
51
-
-
0001521617
-
-
M. H. Abraham, P. L. Grellier, J.-L. M. Abboud, R. M. Doherty, R. W. Taft, Can. J. Chem. 1988, 66, 2673.
-
(1988)
Can. J. Chem.
, vol.66
, pp. 2673
-
-
Abraham, M.H.1
Grellier, P.L.2
Abboud, J.-L.M.3
Doherty, R.M.4
Taft, R.W.5
-
53
-
-
0001318867
-
-
A. Mucci, R. Domain, R. L. Benoit, Can. J. Chem. 1980, 58, 953.
-
(1980)
Can. J. Chem.
, vol.58
, pp. 953
-
-
Mucci, A.1
Domain, R.2
Benoit, R.L.3
-
55
-
-
0041977172
-
-
S. H. Hilal, S. W. Karickhoff, L. A. Carreira, QSAR Comb. Sci. 2003, 22, 565
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 565
-
-
Hilal, S.H.1
Karickhoff, S.W.2
Carreira, L.A.3
-
56
-
-
9744242745
-
-
S. H. Hilal, S. W. Karickhoff, L. A. Carreira, QSAR Comb. Sci. 2004, 23, 709.
-
(2004)
QSAR Comb. Sci.
, vol.23
, pp. 709
-
-
Hilal, S.H.1
Karickhoff, S.W.2
Carreira, L.A.3
-
57
-
-
84962373333
-
-
SPARC
-
SPARC is available at http://ibmlc2.chem.uga.edu/sparc/.
-
-
-
-
58
-
-
33947293695
-
-
R. J. Gillespie, T. E. Peel, E. A. Robinson, J. Am. Chem. Soc. 1971, 93, 5083.
-
(1971)
J. Am. Chem. Soc.
, vol.93
, pp. 5083
-
-
Gillespie, R.J.1
Peel, T.E.2
Robinson, E.A.3
-
60
-
-
0000022026
-
-
A. A. Viggiano, M. J. Henchman, F. Dale, C. A. Deakyne, J. F. Paulson, J. Am. Chem. Soc. 1992, 114, 4299
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4299
-
-
Viggiano, A.A.1
Henchman, M.J.2
Dale, F.3
Deakyne, C.A.4
Paulson, J.F.5
-
61
-
-
84948849091
-
-
molal values were converted into molar ones.
-
S. Rondinini, P. Longhi, P. R. Mussini, T. Mussini, P. Appl. Chem. 1987, 59, 1693; molal values were converted into molar ones.
-
(1987)
P. Appl. Chem.
, vol.59
, pp. 1693
-
-
Rondinini, S.1
Longhi, P.2
Mussini, P.R.3
Mussini, T.4
-
63
-
-
84962398571
-
-
note
-
molal values were calculated into molar ones.
-
-
-
-
64
-
-
0343745558
-
-
We used a vapour pressure of 1.22 bar for calculations: original data taken from
-
We used a vapour pressure of 1.22 bar for calculations: original data taken from, I. Sheft, A. J. Perkins, H. H. Hyman, J. Inorg. Nucl. Chem. 1973, 35, 3677
-
(1973)
J. Inorg. Nucl. Chem.
, vol.35
, pp. 3677
-
-
Sheft, I.1
Perkins, A.J.2
Hyman, H.H.3
-
65
-
-
0141917879
-
-
NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899
-
reworked by NIST Chemistry WebBook, NIST Standard Reference Database Number 69 (Eds.: P. J. Linstrom, W. G. Mallard), National Institute of Standards and Technology, Gaithersburg MD, 20899,.
-
NIST Chemistry WebBook
-
-
Linstrom, P.J.1
Mallard, W.G.2
-
67
-
-
84962388562
-
-
note
-
r=56 for COSMO from reference [60a].
-
-
-
-
68
-
-
75249094186
-
-
R. Seelbinder, N. R. Goetz, J. Weber, R. Minkwitz, A. J. Kornath, Chem. Eur. J. 2010, 16, 1026.
-
(2010)
Chem. Eur. J.
, vol.16
, pp. 1026
-
-
Seelbinder, R.1
Goetz, N.R.2
Weber, J.3
Minkwitz, R.4
Kornath, A.J.5
-
69
-
-
84962402956
-
-
[40] default value
-
[40] default value.
-
-
-
-
70
-
-
0000882407
-
-
Original data taken from
-
Original data taken from, W. E. Putnam, D. M. McEachern Jr., J. E. Kilpatrick, J. Chem. Phys. 1965, 42, 749
-
(1965)
J. Chem. Phys.
, vol.42
, pp. 749
-
-
Putnam, W.E.1
McEachern Jr., D.M.2
Kilpatrick, J.E.3
-
71
-
-
0003464216
-
-
NIST Standard Reference Database Number 69
-
reworked by NIST Chemistry WebBook, NIST Standard Reference Database Number 69, http://webbook.nist.gov.
-
NIST Chemistry WebBook
-
-
-
72
-
-
0000444926
-
-
Original data taken from
-
Original data taken from, D. R. Stull, Ind. Eng. Chem. 1947, 39, 517
-
(1947)
Ind. Eng. Chem.
, vol.39
, pp. 517
-
-
Stull, D.R.1
-
73
-
-
0003464216
-
-
NIST Standard Reference Database Number 69
-
reworked by NIST Chemistry WebBook, NIST Standard Reference Database Number 69, http://webbook.nist.gov.
-
NIST Chemistry WebBook
-
-
-
74
-
-
0000450397
-
-
Original data taken from
-
Original data taken from, T. B. Douglas, J. Am. Chem. Soc. 1948, 70, 2001
-
(1948)
J. Am. Chem. Soc.
, vol.70
, pp. 2001
-
-
Douglas, T.B.1
-
75
-
-
0003464216
-
-
NIST Standard Reference Database Number 69
-
reworked by NIST Chemistry WebBook, NIST Standard Reference Database Number 69, http://webbook.nist.gov.
-
NIST Chemistry WebBook
-
-
-
77
-
-
0141917879
-
-
NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899
-
reworked by NIST Chemistry WebBook, NIST Standard Reference Database Number 69 (Eds.: P. J. Linstrom, W. G. Mallard), National Institute of Standards and Technology, Gaithersburg MD, 20899, http://webbook.nist.gov.
-
NIST Chemistry WebBook
-
-
Linstrom, P.J.1
Mallard, W.G.2
-
79
-
-
0003464216
-
-
NIST Standard Reference Database Number 69
-
reworked by NIST Chemistry WebBook, NIST Standard Reference Database Number 69, http://webbook.nist.gov.
-
NIST Chemistry WebBook
-
-
-
80
-
-
0004157278
-
-
Calculated from difference between thermodynamical data in the liquid and the gas phase; gas phase data from:, 4 th ed. (Ed.: M. W. Chase, Jr.), American Institute of Physics, Woodbury, New York,; liquid data from
-
Calculated from difference between thermodynamical data in the liquid and the gas phase; gas phase data from: NIST-JANAF Thermochemical Tables (Journal of Physical and Chemical Reference Data Monograph 9), 4 th ed., (Ed.: M. W. Chase, Jr.,), American Institute of Physics, Woodbury, New York, 1998; liquid data from
-
(1998)
NIST-JANAF Thermochemical Tables (Journal of Physical and Chemical Reference Data Monograph 9)
-
-
-
82
-
-
84962339016
-
-
N. J. Harris, T. Ohwada, K. Lammertsma, J. Comput. Chem. 1998, 19, 250.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 250
-
-
Harris, N.J.1
Ohwada, T.2
Lammertsma, K.3
-
83
-
-
84962373331
-
-
International Programme on Chemical Safety (IPCS), International Chemical Safety Cards(ICSC)
-
International Programme on Chemical Safety (IPCS), International Chemical Safety Cards(ICSC).
-
-
-
-
85
-
-
0003592999
-
-
Plenum, New York.
-
G. Kortüm, W. Vogel, K. Andrussow, Dissociation Constants of Organic Acids in Aqueous Solution, Plenum, New York, 1961.
-
(1961)
Dissociation Constants of Organic Acids in Aqueous Solution
-
-
Kortüm, G.1
Vogel, W.2
Andrussow, K.3
-
87
-
-
64549099389
-
-
F. Eckert, I. Leito, I. Kaljurand, A. Kütt, A. Klamt, Michael Diedenhofen, J. Comput. Chem. 2009, 30, 799.
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 799
-
-
Eckert, F.1
Leito, I.2
Kaljurand, I.3
Kütt, A.4
Klamt, A.5
Diedenhofen, M.6
-
88
-
-
84962349708
-
-
note
-
0).
-
-
-
-
89
-
-
78651508000
-
-
A. Kütt, T. Rodima, J. Saame, E. Raamat, V. Mäemets, I. Kaljurand, I. A. Koppel, R. Y. Garlyauskayte, Y. L. Yagupolskii, L. M. Yagupolskii, E. Bernhardt, H. Willner, I. Leito, J. Org. Chem. 2011, 76, 391.
-
(2011)
J. Org. Chem.
, vol.76
, pp. 391
-
-
Kütt, A.1
Rodima, T.2
Saame, J.3
Raamat, E.4
Mäemets, V.5
Kaljurand, I.6
Koppel, I.A.7
Garlyauskayte, R.Y.8
Yagupolskii, Y.L.9
Yagupolskii, L.M.10
Bernhardt, E.11
Willner, H.12
Leito, I.13
-
93
-
-
4243539377
-
-
R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kølmel, Chem. Phys. Lett. 1989, 162, 165
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kølmel, C.5
-
98
-
-
3743098842
-
-
K. Eichkorn, O. Treutler, H. Oehm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652.
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 652
-
-
Eichkorn, K.1
Treutler, O.2
Oehm, H.3
Häser, M.4
Ahlrichs, R.5
-
99
-
-
26344435738
-
-
A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
100
-
-
0037179458
-
-
P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 362, 511
-
(2002)
Chem. Phys. Lett.
, vol.362
, pp. 511
-
-
Deglmann, P.1
Furche, F.2
Ahlrichs, R.3
-
102
-
-
84962346382
-
-
note
-
By chance scaling factors for BP86/def-TZVP frequencies are very close to unity. Therefore we did not scale the contributions to entropy/enthalpy.
-
-
-
-
103
-
-
0040759177
-
-
F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 1998, 294, 143.
-
(1998)
Chem. Phys. Lett.
, vol.294
, pp. 143
-
-
Weigend, F.1
Häser, M.2
Patzelt, H.3
Ahlrichs, R.4
-
106
-
-
4143095330
-
-
R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 1992, 96, 6796.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
107
-
-
36048996913
-
-
A. D. Boese, J. M. L. Martin, W. Klopper, J. Phys. Chem. A 2007, 111, 11122.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 11122
-
-
Boese, A.D.1
Martin, J.M.L.2
Klopper, W.3
-
113
-
-
0039927106
-
-
C. E. Allison, J. A. Cramer, C. E. C. A. Hop, J. E. Szulejko, T. B. McMahon, J. Am. Chem. Soc. 1991, 113, 4469
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 4469
-
-
Allison, C.E.1
Cramer, J.A.2
Hop, C.E.C.A.3
Szulejko, J.E.4
McMahon, T.B.5
-
114
-
-
0005235850
-
-
C. A. Deakyne, M. Meot-Ner (Mautner), C. L. Campbell, M. G. Hughes, S. P. Murphy, J. Chem. Phys. 1986, 84, 4958
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 4958
-
-
Deakyne, C.A.1
Meot-Ner, M.2
Campbell, C.L.3
Hughes, M.G.4
Murphy, S.P.5
-
115
-
-
78651453563
-
-
G. de Petris, A. Cartoni, M. Rosi, V. Barone, C. Puzzarini, A. Troiani, ChemPhysChem 2011, 12, 112.
-
(2011)
ChemPhysChem
, vol.12
, pp. 112
-
-
De Petris, G.1
Cartoni, A.2
Rosi, M.3
Barone, V.4
Puzzarini, C.5
Troiani, A.6
-
117
-
-
0000729282
-
-
M. Meot-Ner (Mautner), P. Hamlet, E. P. Hunter, F. H. Field, J. Am. Chem. Soc. 1978, 100, 5466
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 5466
-
-
Meot-Ner, M.1
Hamlet, P.2
Hunter, E.P.3
Field, F.H.4
-
118
-
-
33847085166
-
-
Y. K. Lau, P. P. S. Saluja, P. Kebarle, J. Am. Chem. Soc. 1980, 102, 7429
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 7429
-
-
Lau, Y.K.1
Saluja, P.P.S.2
Kebarle, P.3
-
120
-
-
0032870240
-
-
PA from:,; entropy change calculated at BP86/def-TZVP level.
-
PA from:, F. Cacace, G. de Petris, F. Pepi, M. Rosi, A. Troiani, Chem. Eur. J. 1999, 5, 2750; entropy change calculated at BP86/def-TZVP level.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 2750
-
-
Cacace, F.1
De Petris, G.2
Pepi, F.3
Rosi, M.4
Troiani, A.5
-
121
-
-
0031781516
-
-
K. Do, T. P. Klein, C. A. Pommerening, S. M. Bachrach, L. S. Sunderlin, J. Am. Chem. Soc. 1998, 120, 6093.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 6093
-
-
Do, K.1
Klein, T.P.2
Pommerening, C.A.3
Bachrach, S.M.4
Sunderlin, L.S.5
-
124
-
-
84962393617
-
-
M. A. Aguilar, F. J. Olivares del Valle, J. Tomasi, Chem. Phys. 1991, 150, 151.
-
(1991)
Chem. Phys.
, vol.150
, pp. 151
-
-
Aguilar, M.A.1
Olivares Del Valle, F.J.2
Tomasi, J.3
-
125
-
-
84962433645
-
-
F. J. Olivares del Valle, R. Bonaccorsi, R. Cammi, J. Tomasi, J. Mol. Struct. THEOCHEM 1991, 230, 295.
-
(1991)
J. Mol. Struct. THEOCHEM
, vol.230
, pp. 295
-
-
Olivares Del Valle, F.J.1
Bonaccorsi, R.2
Cammi, R.3
Tomasi, J.4
-
128
-
-
84962343482
-
-
F. J. Olivares del Valle, M. A. Aguilar, S. Tolosa, J. Mol. Struct. THEOCHEM 1993, 279, 223.
-
(1993)
J. Mol. Struct. THEOCHEM
, vol.279
, pp. 223
-
-
Olivares Del Valle, F.J.1
Aguilar, M.A.2
Tolosa, S.3
-
131
-
-
0001430232
-
-
R. Cammi, B. Mennucci, J. Tomasi, J. Phys. Chem. A 1999, 103, 9100.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 9100
-
-
Cammi, R.1
Mennucci, B.2
Tomasi, J.3
|