-
1
-
-
0033577883
-
-
(a) Gross, Z.; Galili, N.; Saltsman, I. Angew. Chem., Int. Ed. 1999, 38, 1427-1429.
-
(1999)
Angew. Chem., Int. Ed
, vol.38
, pp. 1427-1429
-
-
Gross, Z.1
Galili, N.2
Saltsman, I.3
-
2
-
-
0347474566
-
-
(b) Paolesse, R.; Mini, S.; Sagone, F.; Boschi, T.; Jaquinod, L.; Nurco, D. J.; Smith, K. M. Chem. Comm. 1999, 1307-1308.
-
(1999)
Chem. Comm
, pp. 1307-1308
-
-
Paolesse, R.1
Mini, S.2
Sagone, F.3
Boschi, T.4
Jaquinod, L.5
Nurco, D.J.6
Smith, K.M.7
-
8
-
-
0000257033
-
-
Albert, I. D. L.; Marks, T. J.; Ratner, M. A. Chem. Mater. 1998, 10, 753-762.
-
(1998)
Chem. Mater
, vol.10
, pp. 753-762
-
-
Albert, I.D.L.1
Marks, T.J.2
Ratner, M.A.3
-
9
-
-
33747040309
-
-
Cariati, E.; Pizzotti, M.; Roberto, D.; Tessore, F.; Ugo, R. Coord. Chem. Rev. 2006, 250, 1210-1233.
-
(2006)
Coord. Chem. Rev
, vol.250
, pp. 1210-1233
-
-
Cariati, E.1
Pizzotti, M.2
Roberto, D.3
Tessore, F.4
Ugo, R.5
-
10
-
-
28144435824
-
-
Misra, R.; Kumar, R.; Prabhu Raja, V.; Chandrashekar, T. K. J. Photochem. Photobiol. A 2005, 175, 108-117.
-
(2005)
J. Photochem. Photobiol. A
, vol.175
, pp. 108-117
-
-
Misra, R.1
Kumar, R.2
Prabhu Raja, V.3
Chandrashekar, T.K.4
-
11
-
-
0035936215
-
-
Steene, E.; Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2001, 105, 11406-11413, Addition/correction: J. Phys. Chem. B 2002, 106, 5312-5312.
-
Steene, E.; Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2001, 105, 11406-11413, Addition/correction: J. Phys. Chem. B 2002, 106, 5312-5312.
-
-
-
-
12
-
-
0037055074
-
-
Wasbotten, I. H.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2002, 124, 8104-8116.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 8104-8116
-
-
Wasbotten, I.H.1
Wondimagegn, T.2
Ghosh, A.3
-
13
-
-
41449093511
-
-
Albrett, A. M.; Conradie, J.; Boyd, P. D. W.; Clark, G. R.; Ghosh, A.; Brothers, P. J. J. Am. Chem. Soc. 2008, 130, 2888-2889.
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 2888-2889
-
-
Albrett, A.M.1
Conradie, J.2
Boyd, P.D.W.3
Clark, G.R.4
Ghosh, A.5
Brothers, P.J.6
-
14
-
-
0347064292
-
-
Steene, E.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2003, 125, 16300-16309.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 16300-16309
-
-
Steene, E.1
Wondimagegn, T.2
Ghosh, A.3
-
16
-
-
0037622926
-
-
Brückner, C.; Brinas, R. P.; Bauer, J. A. K. Inorg. Chem. 2003, 42, 4495-4497.
-
(2003)
Inorg. Chem
, vol.42
, pp. 4495-4497
-
-
Brückner, C.1
Brinas, R.P.2
Bauer, J.A.K.3
-
17
-
-
4544379501
-
-
Luobeznova, I.; Simkhovich, L.; Goldberg, I.; Gross, Z. Eur. J. Inorg. Chem. 2004, 8, 1724-1732.
-
(2004)
Eur. J. Inorg. Chem
, vol.8
, pp. 1724-1732
-
-
Luobeznova, I.1
Simkhovich, L.2
Goldberg, I.3
Gross, Z.4
-
18
-
-
0008317911
-
-
Chambers, R. D.; Sutcliffe, L. H.; Tiddy, G. J. T. Trans. Faraday Soc. 1970, 66, 1025-1038.
-
(1970)
Trans. Faraday Soc
, vol.66
, pp. 1025-1038
-
-
Chambers, R.D.1
Sutcliffe, L.H.2
Tiddy, G.J.T.3
-
19
-
-
57149103590
-
-
Batsanov, A. S.; Richmond, P.; Sandford, G.; Chambers, R. D. Acta Crystallogr., Sect. E 2005, 67-046.
-
(2005)
Acta Crystallogr., Sect. E
, pp. 67-046
-
-
Batsanov, A.S.1
Richmond, P.2
Sandford, G.3
Chambers, R.D.4
-
20
-
-
20644459917
-
-
(a) Kareev, I. E.; Kuvychko, I. V.; Lebedkin, S. F.; Miller, S. M.; Anderson, O. P.; Seppelt, K.; Strauss, S. H.; Boltalina, O. V. J. Am. Chem. Soc. 2005, 127, 8362-8375.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 8362-8375
-
-
Kareev, I.E.1
Kuvychko, I.V.2
Lebedkin, S.F.3
Miller, S.M.4
Anderson, O.P.5
Seppelt, K.6
Strauss, S.H.7
Boltalina, O.V.8
-
21
-
-
23844514102
-
-
(b) Kareev, I. E.; Quinones, G. S.; Kuvychko, I. V.; Khavrel, P. A.; Ioffe, I. N.; Goldt, I. V.; Lebedkin, S. F.; Seppelt, K.; Strauss, S. H.; Boltalina, O. V. J. Am. Chem. Soc. 2005, 127, 11497-11504.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 11497-11504
-
-
Kareev, I.E.1
Quinones, G.S.2
Kuvychko, I.V.3
Khavrel, P.A.4
Ioffe, I.N.5
Goldt, I.V.6
Lebedkin, S.F.7
Seppelt, K.8
Strauss, S.H.9
Boltalina, O.V.10
-
22
-
-
33845384911
-
-
(c) Shustova, N. B.; Kuvychko, I. V.; Bolskar, R. D.; Seppelt, K.; Strauss, S. H.; Popov, A. A.; Boltalina, O. V. J. Am. Chem. Soc. 2006, 128, 15793-15798.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 15793-15798
-
-
Shustova, N.B.1
Kuvychko, I.V.2
Bolskar, R.D.3
Seppelt, K.4
Strauss, S.H.5
Popov, A.A.6
Boltalina, O.V.7
-
23
-
-
35048902753
-
-
(d) Popov, A. A.; Kareev, I. E.; Shustova, N. B.; Stukalin, E. B.; Lebedkin, S. F.; Seppelt, K.; Strauss, S. H.; Boltalina, O. V.; Dunsch, L. J. Am. Chem. Soc. 2007, 129, 11551-11568.
-
(2007)
J. Am. Chem. Soc
, vol.129
, pp. 11551-11568
-
-
Popov, A.A.1
Kareev, I.E.2
Shustova, N.B.3
Stukalin, E.B.4
Lebedkin, S.F.5
Seppelt, K.6
Strauss, S.H.7
Boltalina, O.V.8
Dunsch, L.9
-
24
-
-
0001011727
-
(a) Ghosh, A
-
Reviews on DFT studies of porphyrins and related compounds
-
Reviews on DFT studies of porphyrins and related compounds:(a) Ghosh, A. Acc. Chem. Res. 1998, 31, 189-198.
-
(1998)
Acc. Chem. Res
, vol.31
, pp. 189-198
-
-
-
25
-
-
0002828451
-
-
Kadish, K. M, Guilard, R, Smith, K. M, Eds, Academic: San Diego, CA, Chapter 47, pp
-
(b) Ghosh, A. In The Porphyrin Handbook; Kadish, K. M., Guilard, R., Smith, K. M., Eds.; Academic: San Diego, CA, 1999; Vol. 7, Chapter 47, pp 1-38.
-
(1999)
The Porphyrin Handbook
, vol.7
, pp. 1-38
-
-
Ghosh, A.1
-
29
-
-
0031011947
-
-
DFT studies of corroies and corrole analogues:(a) Ghosh, A.; Jynge, K. Chem. - Eur. J. 1997, 3, 823-833.
-
DFT studies of corroies and corrole analogues:(a) Ghosh, A.; Jynge, K. Chem. - Eur. J. 1997, 3, 823-833.
-
-
-
-
30
-
-
0034738115
-
-
(b) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. J. Am. Chem. Soc. 2000, 122, 5100-5104.
-
(2000)
J. Am. Chem. Soc
, vol.122
, pp. 5100-5104
-
-
Ghosh, A.1
Wondimagegn, T.2
Parusel, A.B.J.3
-
31
-
-
0034680541
-
-
(c) Bendix, J.; Dmochowski, I. J.; Gray, H. B.; Mahammed, A.; Simkhovich, L.; Gross, Z. Angew. Chem., Int. Ed. 2000, 39, 4048-4051.
-
(2000)
Angew. Chem., Int. Ed
, vol.39
, pp. 4048-4051
-
-
Bendix, J.1
Dmochowski, I.J.2
Gray, H.B.3
Mahammed, A.4
Simkhovich, L.5
Gross, Z.6
-
34
-
-
28044471390
-
-
(f) Ghosh, A.; Wasbotten, I. H.; Davis, W.; Swarts, J. C. Eur. J. Inorg. Chem. 2005, 447, 9-4485.
-
(2005)
Eur. J. Inorg. Chem
, vol.447
, pp. 9-4485
-
-
Ghosh, A.1
Wasbotten, I.H.2
Davis, W.3
Swarts, J.C.4
-
36
-
-
20644438873
-
-
All DFT calculations were carried out with the ADF 2007 program system using methods described in:(a) Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
-
All DFT calculations were carried out with the ADF 2007 program system using methods described in:(a) Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
-
-
-
-
37
-
-
33846454688
-
-
Bröring, M.; Bregier, F.; Tejero, E. C.; Hell, C.; Holthausen, M. C. Angew. Chem., Int. Ed. 2007, 46, 445-448.
-
(2007)
Angew. Chem., Int. Ed
, vol.46
, pp. 445-448
-
-
Bröring, M.1
Bregier, F.2
Tejero, E.C.3
Hell, C.4
Holthausen, M.C.5
-
38
-
-
0034641330
-
-
Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
-
(2000)
J. Am. Chem. Soc
, vol.122
, pp. 6371
-
-
Parusel, A.B.J.1
Wondimagegn, T.2
Ghosh, A.3
-
39
-
-
33746195142
-
-
For other studies on the performance of DFT, vis-à-vis the structures of copper corroies and analogues, see:(a) Wasbotten, I.; Ghosh, A. Inorg. Chem. 2006, 45, 4914-4921.
-
For other studies on the performance of DFT, vis-à-vis the structures of copper corroies and analogues, see:(a) Wasbotten, I.; Ghosh, A. Inorg. Chem. 2006, 45, 4914-4921.
-
-
-
-
40
-
-
4544383634
-
-
(b) van Oort, B.; Tangen, E.; Ghosh, A. Eur. J. Inorg. Chem. 2004, 244, 2-2445.
-
(2004)
Eur. J. Inorg. Chem
, vol.244
, pp. 2-2445
-
-
van Oort, B.1
Tangen, E.2
Ghosh, A.3
-
41
-
-
0035836323
-
-
The OPTX exchange functional, part of the OLYP functional, was reported in:(a) Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412.
-
The OPTX exchange functional, part of the OLYP functional, was reported in:(a) Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412.
-
-
-
-
42
-
-
0000441711
-
-
The strong saddling predicted may be contrasted with the relative planarity of certain other undecasubstituted metallocorroles:(a) Paolesse, R, Licoccia, S, Bandolig, A. D, Boschi, T. Inorg. Chem. 1994, 33, 1171-1176
-
The strong saddling predicted may be contrasted with the relative planarity of certain other undecasubstituted metallocorroles:(a) Paolesse, R.; Licoccia, S.; Bandolig, A. D.; Boschi, T. Inorg. Chem. 1994, 33, 1171-1176.
-
-
-
-
43
-
-
45749084171
-
-
Chem. Soc, The factors responsible for saddling in corroies are still unclear and under active study in our laboratory, both experimentally and with DFT methods
-
(b) Palmer, J. H.; Day, M. W.; Wilson, A. D.; Henling, L. M.; Gross, Z.; Gray, H. B. J. Am. Chem. Soc. 2008, 130, 7786-7787. The factors responsible for saddling in corroies are still unclear and under active study in our laboratory, both experimentally and with DFT methods.
-
(2008)
J. Am
, vol.130
, pp. 7786-7787
-
-
Palmer, J.H.1
Day, M.W.2
Wilson, A.D.3
Henling, L.M.4
Gross, Z.5
Gray, H.B.6
-
44
-
-
57149091640
-
-
In unpublished work in our laboratory, we have found two sterically unhindered, β-unsubstituted Cu triarylcorrole complexes which exhibit moderately saddled geometries, suggesting that Cu(III) corroies may be particularly prone to saddling, relative to other metallocorroles: Alemayehu, A.; Hansen, L. K.; Ghosh, A. Manuscript in preparation.
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In unpublished work in our laboratory, we have found two sterically unhindered, β-unsubstituted Cu triarylcorrole complexes which exhibit moderately saddled geometries, suggesting that Cu(III) corroies may be particularly prone to saddling, relative to other metallocorroles: Alemayehu, A.; Hansen, L. K.; Ghosh, A. Manuscript in preparation.
-
-
-
-
45
-
-
33846454688
-
-
(a) Bröring, M.; Bregier, F.; Tejero, E. C.; Hell, C.; Holthausen, M. C. Angew. Chem., Int. Ed. 2007, 46, 445-448.
-
(2007)
Angew. Chem., Int. Ed
, vol.46
, pp. 445-448
-
-
Bröring, M.1
Bregier, F.2
Tejero, E.C.3
Hell, C.4
Holthausen, M.C.5
-
46
-
-
33645928271
-
-
For a review on noninnocent corrole ligands, see: b
-
For a review on noninnocent corrole ligands, see: (b) Walker, F. A.; Licoccia, S.; Paolesse, R. J. Inorg. Biochem. 2006, 100, 810-837.
-
(2006)
J. Inorg. Biochem
, vol.100
, pp. 810-837
-
-
Walker, F.A.1
Licoccia, S.2
Paolesse, R.3
-
47
-
-
12744281202
-
-
Ou, Z.; Shao, J.; Zhao, H.; Ohkubo, K.; Wasbotten, I. H.; Fukuzumi, S.; Ghosh, A.; Kadish, K. M. J. Porphyrins Phthalocyanines 2004, 8, 1236-1247.
-
(2004)
J. Porphyrins Phthalocyanines
, vol.8
, pp. 1236-1247
-
-
Ou, Z.1
Shao, J.2
Zhao, H.3
Ohkubo, K.4
Wasbotten, I.H.5
Fukuzumi, S.6
Ghosh, A.7
Kadish, K.M.8
-
49
-
-
0035975472
-
-
In our view, a series of four complexes constitutes the smallest set for a legitimate Hammett analysis. For a similar Hammett analysis of β-octahalogenometalloporphyrins, see: (a) Ghosh, A, Halvorsen, I, Nilsen, H. J, Steene, E, Wondimagegn, T, Lie, R, van Caemelbecke, E, Guo, N, Ou, Z, Kadish, K. M. J. Phys. Chem. B 2001, 105, 8120-8124
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In our view, a series of four complexes constitutes the smallest set for a legitimate Hammett analysis. For a similar Hammett analysis of β-octahalogenometalloporphyrins, see: (a) Ghosh, A.; Halvorsen, I.; Nilsen, H. J.; Steene, E.; Wondimagegn, T.; Lie, R.; van Caemelbecke, E.; Guo, N.; Ou, Z.; Kadish, K. M. J. Phys. Chem. B 2001, 105, 8120-8124.
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-
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-
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8T(p-XP)C] series. This is a well-recognized limitation of common TDDFT schemes: standard exchange-correlation functionals do not correctly describe long-range interelectronic interactions that are involved in charge-transfer transitions.
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8T(p-XP)C] series. This is a well-recognized limitation of common TDDFT schemes: standard exchange-correlation functionals do not correctly describe long-range interelectronic interactions that are involved in charge-transfer transitions.
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-
-
-
51
-
-
0032351444
-
-
Shelnutt, J. A.; Song, X.-Z.; Ma, J.-G.; Jia, S.-L.; Jentzen, W.; Medforth, C. J. Chem. Soc. Rev. 1998, 27, 31.
-
(1998)
Chem. Soc. Rev
, vol.27
, pp. 31
-
-
Shelnutt, J.A.1
Song, X.-Z.2
Ma, J.-G.3
Jia, S.-L.4
Jentzen, W.5
Medforth, C.J.6
-
52
-
-
7444247675
-
-
(a) DiMagno, S. G.; Wertsching, A. K.; Ross, C. R. J. Am. Chem. Soc. 1995, 117, 8279.
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 8279
-
-
DiMagno, S.G.1
Wertsching, A.K.2
Ross, C.R.3
-
53
-
-
0034789102
-
-
(b) Wertsching, A. K.; Koch, A. S.; DiMagno, S. G. J. Am. Chem. Soc. 2001, 123, 3932-3939.
-
(2001)
J. Am. Chem. Soc
, vol.123
, pp. 3932-3939
-
-
Wertsching, A.K.1
Koch, A.S.2
DiMagno, S.G.3
-
55
-
-
0037419841
-
-
Haddad, R. E.; Gazeau, S.; Pecaut, J.; Marchon, J.-C.; Medforth, C. J.; Shelnutt, J. A. J. Am. Chem. Soc. 2003, 125, 1253-1268.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 1253-1268
-
-
Haddad, R.E.1
Gazeau, S.2
Pecaut, J.3
Marchon, J.-C.4
Medforth, C.J.5
Shelnutt, J.A.6
-
56
-
-
0344942497
-
-
Though speculative, we believe that our argument is based solidly on literature precedence.34 The literature on spectral redshifts, vis-à-vis nonplanar distortions, is rather convoluted, and the nonexpert reader may find a useful summary in the section entitled A Note on the Electronic Absorption Spectra of Nonplanar Porphyrins in:(a) Wasbotten, I. H, Conradie, J, Ghosh, A. J. Phys. Chem. B 2003, 107, 3613-3623
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34 The literature on spectral redshifts, vis-à-vis nonplanar distortions, is rather convoluted, and the nonexpert reader may find a useful summary in the section entitled "A Note on the Electronic Absorption Spectra of Nonplanar Porphyrins" in:(a) Wasbotten, I. H.; Conradie, J.; Ghosh, A. J. Phys. Chem. B 2003, 107, 3613-3623.
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