-
1
-
-
0003559608
-
-
Cambridge University Press, Cambridge, ch. 6
-
See for example: N. B. McKeown, Phthalocyanine Materials: Synthesis, Structure and Function, Cambridge University Press, Cambridge, 1998, ch. 6, pp. 126-139.
-
(1998)
Phthalocyanine Materials: Synthesis, Structure and Function
, pp. 126-139
-
-
McKeown, N.B.1
-
2
-
-
0001337854
-
-
(a) C. F. van Nostrum, F. B. G. Benneker, N. Veldman, A. L. Spek, A.-J. Schouten and R. J. M. Nolte, Recl. Trav. Chim. Pays-Bas, 1994, 113, 109:
-
(1994)
Recl. Trav. Chim. Pays-Bas
, vol.113
, pp. 109
-
-
Van Nostrum, C.F.1
Benneker, F.B.G.2
Veldman, N.3
Spek, A.L.4
Schouten, A.-J.5
Nolte, R.J.M.6
-
3
-
-
0000992051
-
-
(b) C. F. van Nostrum, F. B. G. Benneker, H. Brussaard, H. Kooijman, N. Veldman, A. L. Spek, J. Schoonman, M. C. Feiters and R. J. M. Nolte, Inorg. Chem., 1996, 35, 959.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 959
-
-
Van Nostrum, C.F.1
Benneker, F.B.G.2
Brussaard, H.3
Kooijman, H.4
Veldman, N.5
Spek, A.L.6
Schoonman, J.7
Feiters, M.C.8
Nolte, R.J.M.9
-
4
-
-
33845557435
-
-
(a) J. T. Groves, M. Haushalter, M. Nakamura and B. J. Evans, J. Am. Chem. Soc., 1981, 103, 2884;
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 2884
-
-
Groves, J.T.1
Haushalter, M.2
Nakamura, M.3
Evans, B.J.4
-
5
-
-
0003631066
-
-
ed. P. Ortiz de Montellano, Plenum Press, New York
-
(b) T. J. McMurry and J. T. Groves, in Cytochrome P-450: Structure, Mechanism and Biochemistry, ed. P. Ortiz de Montellano, Plenum Press, New York, 1986.
-
(1986)
Cytochrome P-450: Structure, Mechanism and Biochemistry
-
-
McMurry, T.J.1
Groves, J.T.2
-
6
-
-
0000974837
-
-
(a) J. M. Kroon, R. B. M. Koehorst, M. van Dijk, G. M. Sanders and E. J. R. Sudhölter, J. Mater. Chem., 1997, 7, 615;
-
(1997)
J. Mater. Chem.
, vol.7
, pp. 615
-
-
Kroon, J.M.1
Koehorst, R.B.M.2
Van Dijk, M.3
Sanders, G.M.4
Sudhölter, E.J.R.5
-
7
-
-
0348001100
-
-
D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished work
-
(b) D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished work.
-
-
-
-
8
-
-
85087245805
-
-
-1 lower than the vertical IP with the methods described in the Computational details section. Given the significant size of the π-system, this difference is expected to be small for all tetrapyrroles, and is thus near-constant as well. D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results
-
-1 lower than the vertical IP with the methods described in the Computational details section. Given the significant size of the π-system, this difference is expected to be small for all tetrapyrroles, and is thus near-constant as well. D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results.
-
-
-
-
12
-
-
0001962834
-
-
eds. H. Lund and M. Shiotani, Kluwer Academic Publishers, Dordrecht
-
T. Bally, in Radical Ionic Systems, eds. H. Lund and M. Shiotani, Kluwer Academic Publishers, Dordrecht, 1991, pp. 3-54.
-
(1991)
Radical Ionic Systems
, pp. 3-54
-
-
Bally, T.1
-
13
-
-
0038276216
-
-
ed. S. Patai, Wiley, New York
-
E. Heilbronner, in The Chemistry of Alkanes and Cycloalkanes, ed. S. Patai, Wiley, New York, 1992, pp. 455-529.
-
(1992)
The Chemistry of Alkanes and Cycloalkanes
, pp. 455-529
-
-
Heilbronner, E.1
-
14
-
-
0001869943
-
-
ed. H. F. Schaefer III, Plenum, New York
-
(a) T. H. Dunning Jr. and P. J. Hay, in Modern Theoretical Chemien, ed. H. F. Schaefer III, Plenum, New York, 1976, pp. 1-28;
-
(1976)
Modern Theoretical Chemien
, pp. 1-28
-
-
Dunning T.H., Jr.1
Hay, P.J.2
-
17
-
-
49449121203
-
-
(d) L. Åsbrink, C. Fridh and E. Lindholm, Chem. Phys. Lett., 1977, 52, 63.
-
(1977)
Chem. Phys. Lett.
, vol.52
, pp. 63
-
-
Åsbrink, L.1
Fridh, C.2
Lindholm, E.3
-
18
-
-
0347370758
-
-
D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results
-
D. P. Piet, H. Zuilhof and E. J. R. Sudhölter, unpublished results.
-
-
-
-
19
-
-
0042404743
-
-
(a) P. G. Gassman, A. Ghosh and J. Almlöf, J. Am. Chem. Soc., 1992, 114, 9990;
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 9990
-
-
Gassman, P.G.1
Ghosh, A.2
Almlöf, J.3
-
22
-
-
0000332573
-
-
(d) A. Ghosh, P. G. Gassman and J. Almlöf, J. Am. Chem. Soc., 1994, 116, 1932.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 1932
-
-
Ghosh, A.1
Gassman, P.G.2
Almlöf, J.3
-
24
-
-
0013580617
-
-
(a) D. Danovich, V. Zakrzewski and E. Domnina, J. Mol. Struct. (THEOCHEM), 1989, 188, 159;
-
(1989)
J. Mol. Struct. (THEOCHEM)
, vol.188
, pp. 159
-
-
Danovich, D.1
Zakrzewski, V.2
Domnina, E.3
-
25
-
-
37049069563
-
-
(b) D. Danovich, Y. Apeloig and S. Shaik, J. Chem. Soc., Parkin Trans. 2, 1993, 321;
-
(1993)
J. Chem. Soc., Parkin Trans. 2
, pp. 321
-
-
Danovich, D.1
Apeloig, Y.2
Shaik, S.3
-
27
-
-
0003396304
-
-
ed. P v. R. Schleyer, Wiley, New York
-
D. Danovich, in Encyclopedia of Computational Chemistry, Vol. 2: Semiempirical methods, ed. P v. R. Schleyer, Wiley, New York, 1998, pp. 1190-1202.
-
(1998)
Encyclopedia of Computational Chemistry, Vol. 2: Semiempirical Methods
, vol.2
, pp. 1190-1202
-
-
Danovich, D.1
-
29
-
-
0021411798
-
-
(b) W. von Niessen, J. Schirmer and L S. Cederbaum, Comput. Phys. Rep., 1984, 1, 57.
-
(1984)
Comput. Phys. Rep.
, vol.1
, pp. 57
-
-
Von Niessen, W.1
Schirmer, J.2
Cederbaum, L.S.3
-
30
-
-
0001661987
-
-
ed. E. S. Kryachko, Kluwer, Dordrecht
-
J. V. Ortiz, V. G. Zakrzewski and O. Dolgounitcheva, in Conceptual Trends in Quantum Chemistry, ed. E. S. Kryachko, Kluwer, Dordrecht, 1997, vol. 3, pp. 465-517.
-
(1997)
Conceptual Trends in Quantum Chemistry
, vol.3
, pp. 465-517
-
-
Ortiz, J.V.1
Zakrzewski, V.G.2
Dolgounitcheva, O.3
-
31
-
-
0842341771
-
-
M. J. S. Dewar, E. G. Zoebish, E. F. Healy and J. P. P. Stewart, J. Am. Chem. Soc., 1985, 107, 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebish, E.G.2
Healy, E.F.3
Stewart, J.P.P.4
-
33
-
-
0004193648
-
-
Tokyo, Japan, Fujitsu Limited
-
MOPAC-93, J. P. P. Stewart and Fujitsu Limited, Tokyo, Japan, Fujitsu Limited, 1993.
-
(1993)
MOPAC-93
-
-
Stewart, J.P.P.1
-
34
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
GAUSSIAN94, Revision E.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
-
(1995)
GAUSSIAN94, Revision E.2
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
37
-
-
0346740394
-
-
note
-
(c) In principle OVGF can be used for open-shell species when calculated with Dewar's half-electron method, but it can not be used on UHF wavefunctions within the present program realization in MOPAC. Use of OVGF on UHF-optimized geometries with single-point RHF wave-functions (OVGF on RHF/AM1//UHF/AM1) does not yield improved data over OVGF on RHF/AM1.
-
-
-
-
38
-
-
0003653899
-
-
Addison Wesley Longman Ltd., Harlow
-
A. R. Leach, Molecular Modelling, Principles and Applications, Addison Wesley Longman Ltd., Harlow, 1996, pp. 25-130.
-
(1996)
Molecular Modelling, Principles and Applications
, pp. 25-130
-
-
Leach, A.R.1
-
39
-
-
0000212044
-
-
P. Depuis, R. Roberge and C. Sandorfy, Chem. Phys. Lett., 1980, 75, 434.
-
(1980)
Chem. Phys. Lett.
, vol.75
, pp. 434
-
-
Depuis, P.1
Roberge, R.2
Sandorfy, C.3
-
40
-
-
50549206325
-
-
(a) M. Gouterman, G. Wagniere and L. C. Snyner, J. Mol. Spectrosc., 1963, 11, 108;
-
(1963)
J. Mol. Spectrosc.
, vol.11
, pp. 108
-
-
Gouterman, M.1
Wagniere, G.2
Snyner, L.C.3
-
41
-
-
0000335816
-
-
(b) C. Weiss, H. Kobayashi and M. Gouterman, J. Mol. Spectrosc., 1965, 16, 415;
-
(1965)
J. Mol. Spectrosc.
, vol.16
, pp. 415
-
-
Weiss, C.1
Kobayashi, H.2
Gouterman, M.3
-
42
-
-
0002312013
-
-
ed. D. Dolphin, Academic Press, New York, Physical Chemistry
-
(c) M. Gouterman, in The Porphyrins, ed. D. Dolphin, Academic Press, New York, 1978; Vol. III. Part A, Physical Chemistry.
-
(1978)
The Porphyrins
, vol.3
, Issue.PART A
-
-
Gouterman, M.1
-
43
-
-
0000355222
-
-
S. Kitagawa, I. Morsihima, T. Yonezawa and N. Sato, Inorg. Chem., 1979, 18, 1345.
-
(1979)
Inorg. Chem.
, vol.18
, pp. 1345
-
-
Kitagawa, S.1
Morsihima, I.2
Yonezawa, T.3
Sato, N.4
-
45
-
-
0015917658
-
-
(a) J.-H. Fuhrhop, K. M. Kadish and D. G. Davis, J. Am. Chem. Soc., 1973, 95, 5140;
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 5140
-
-
Fuhrhop, J.-H.1
Kadish, K.M.2
Davis, D.G.3
-
46
-
-
0029833270
-
-
(b) J. G. Goll, K. T. Moore, A. Ghosh and M. J. Therien, J. Am. Chem. Soc., 1996, 118, 8344.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 8344
-
-
Goll, J.G.1
Moore, K.T.2
Ghosh, A.3
Therien, M.J.4
-
47
-
-
0001568781
-
-
eds. C. C. Leznoff and A. B. P. Lever, VCH, New York
-
D. Wöhrle, L. Kreienhoop and D. Schlettwein, in Phthalocyanines: Properties and Applications, vol. 4, eds. C. C. Leznoff and A. B. P. Lever, VCH, New York, 1996, pp. 219-284.
-
(1996)
Phthalocyanines: Properties and Applications
, vol.4
, pp. 219-284
-
-
Wöhrle, D.1
Kreienhoop, L.2
Schlettwein, D.3
-
49
-
-
0001289941
-
-
(a) T. D. Brennan, W. R. Scheidt and J. A. Shelnutt, J. Am. Chem. Soc., 1988, 110, 3919;
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 3919
-
-
Brennan, T.D.1
Scheidt, W.R.2
Shelnutt, J.A.3
-
50
-
-
33845278875
-
-
(b) K. M. Barkigia, L. Chantranupong, K. M. Smith and J. Fajer, J. Am. Chem. Soc., 1988, 110, 7566;
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 7566
-
-
Barkigia, K.M.1
Chantranupong, L.2
Smith, K.M.3
Fajer, J.4
-
51
-
-
0346559771
-
-
(c) K. M. Barkigia, M. D. Berber, M. D. J. Fajer, C. J. Medforth, M. W. Renner and K. M. Smith, J. Am. Chem. Soc., 1990, 112, 8851.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8851
-
-
Barkigia, K.M.1
Berber, M.D.2
Fajer, M.D.J.3
Medforth, C.J.4
Renner, M.W.5
Smith, K.M.6
-
52
-
-
0347370739
-
-
(a) M. J. Hamor, T. A. Hamor and J. L. Hoard, J. Am. Chem. Soc., 1964, 86, 1968;
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 1968
-
-
Hamor, M.J.1
Hamor, T.A.2
Hoard, J.L.3
-
55
-
-
0001267281
-
-
K. T. Lu, G. C. Eiden and J. C. Weisshaar, J. Phys. Chem., 1992, 96, 9742.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 9742
-
-
Lu, K.T.1
Eiden, G.C.2
Weisshaar, J.C.3
-
57
-
-
84996583680
-
-
K. Takahashi, T. Komura and H. Imanaga, Bull. Chem. Soc. Jpn., 1989, 62, 386.
-
(1989)
Bull. Chem. Soc. Jpn.
, vol.62
, pp. 386
-
-
Takahashi, K.1
Komura, T.2
Imanaga, H.3
-
59
-
-
0344377799
-
-
M. P. Byrn, C. J. Curtis, Y. Hsiou, S. I. Khan, P. A. Sawin, S. K. Tendick, A. Terzis and C. E. Strouse, J. Am. Chem. Soc., 1993, 115, 9480.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 9480
-
-
Byrn, M.P.1
Curtis, C.J.2
Hsiou, Y.3
Khan, S.I.4
Sawin, P.A.5
Tendick, S.K.6
Terzis, A.7
Strouse, C.E.8
-
60
-
-
2142673204
-
-
(a) J. F. van der Pol. E. Neeleman, J. W. Zwikker, R. J. M. Nolte and W. Drenth. Liq. Cryts., 1989, 6, 577;
-
(1989)
Liq. Cryts.
, vol.6
, pp. 577
-
-
Van Der Pol, J.F.1
Neeleman, E.2
Zwikker, J.W.3
Nolte, R.J.M.4
Drenth, W.5
-
61
-
-
0000458462
-
-
(b) P. G. Schouten, J. F. van der Pol. J. W. Zwikker, W. Drenth and S. J. Picken, Mol. Cryst. Liq. Cryst., 1991, 195, 291;
-
(1991)
Mol. Cryst. Liq. Cryst.
, vol.195
, pp. 291
-
-
Schouten, P.G.1
Van Der Pol, J.F.2
Zwikker, J.W.3
Drenth, W.4
Picken, S.J.5
-
62
-
-
4244166406
-
-
(c) M. K. Engel, P. Bassoul, L. Bosio, H. Lehmann, M. Hanack and J. Simon, Liq. Cryst., 1993, 15, 709.
-
(1993)
Liq. Cryst.
, vol.15
, pp. 709
-
-
Engel, M.K.1
Bassoul, P.2
Bosio, L.3
Lehmann, H.4
Hanack, M.5
Simon, J.6
-
63
-
-
0009384986
-
-
(a) N. Boden, R. J. Bushby and J. Clements, J. Phys. Chem., 1993, 98, 5920;
-
(1993)
J. Phys. Chem.
, vol.98
, pp. 5920
-
-
Boden, N.1
Bushby, R.J.2
Clements, J.3
-
65
-
-
0031100787
-
-
(c) P. Haish, G. Winter, W. Hanack, L. Lüer, H.-J. Egelhaaf and O. Oelkrug, Adv. Mater., 1997, 9, 316.
-
(1997)
Adv. Mater.
, vol.9
, pp. 316
-
-
Haish, P.1
Winter, G.2
Hanack, W.3
Lüer, L.4
Egelhaaf, H.-J.5
Oelkrug, O.6
-
66
-
-
0000332573
-
-
(a) A. Ghosh, P. G. Gassman and J. Almlöf, J. Am. Chem. Soc., 1994, 116, 1932;
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 1932
-
-
Ghosh, A.1
Gassman, P.G.2
Almlöf, J.3
-
68
-
-
0030574792
-
-
(c) K. Toyota, J. Hasegawa and H. Nakatsuji, Chem. Phys. Lett., 1996, 250, 437.
-
(1996)
Chem. Phys. Lett.
, vol.250
, pp. 437
-
-
Toyota, K.1
Hasegawa, J.2
Nakatsuji, H.3
-
70
-
-
0001386595
-
-
G. Schnurpfeil, A. K. Sobbi, W. Spiller, H. Kliesch and D. Wöhrle, J. Porphyrins Phthalocyanines, 1997, 1, 159.
-
(1997)
J. Porphyrins Phthalocyanines
, vol.1
, pp. 159
-
-
Schnurpfeil, G.1
Sobbi, A.K.2
Spiller, W.3
Kliesch, H.4
Wöhrle, D.5
|