-
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
-
-
0033591887
-
-
(b) Paolesse, R.; Mini, S.; Sagone, R.; Boschi, T.; Jaquinod, L.; Nurco, D. J.; Smith, K. M. Chem. Commun. 1999, 1307-1308.
-
(1999)
Chem. Commun
, pp. 1307-1308
-
-
Paolesse, R.1
Mini, S.2
Sagone, R.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
-
-
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
-
10
-
-
0035936215
-
-
(a) Steene, E.; Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2001, 105, 11406-11413.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 11406-11413
-
-
Steene, E.1
Wondimagegn, T.2
Ghosh, A.3
-
11
-
-
68949115472
-
-
Addition and Correction: J. Phys. Chem. B 2002, 106, 5312-5312.
-
(b) Addition and 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
-
-
0347064292
-
-
Steene, E.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2003, 725, 16300-16309.
-
(2003)
J. Am. Chem. Soc
, vol.725
, pp. 16300-16309
-
-
Steene, E.1
Wondimagegn, T.2
Ghosh, A.3
-
14
-
-
57149087267
-
-
(a) Thomas, K. E.; Wasbotten, I. H.; Ghosh, A. Inorg. Chem. 2008, 47, 10469-10478.
-
(2008)
Inorg. Chem
, vol.47
, pp. 10469-10478
-
-
Thomas, K.E.1
Wasbotten, I.H.2
Ghosh, A.3
-
15
-
-
61449184707
-
-
Addition and Correction: Thomas, K. E.; Wasbotten, I. H.; Ghosh, A. Inorg. Chem. 2009, 48, 1257-1257.
-
(b) Addition and Correction: Thomas, K. E.; Wasbotten, I. H.; Ghosh, A. Inorg. Chem. 2009, 48, 1257-1257.
-
-
-
-
16
-
-
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
-
-
-
17
-
-
68949120439
-
-
Ghosh, A. In The Porphyrin Handbook; Kadish, K. M., Guilard, R., Smith, K. M., Eds.; Academic: San Diego, CA, 1999; 7; Chapter47, pp 1-38.
-
(b) Ghosh, A. In The Porphyrin Handbook; Kadish, K. M., Guilard, R., Smith, K. M., Eds.; Academic: San Diego, CA, 1999; Vol. 7; Chapter47, pp 1-38.
-
-
-
-
20
-
-
0031011947
-
-
DFT studies of corroles and corrole analogues: (a) Ghosh, A.; Jynge, K. Chem. Eur. J. 1997, 3, 823-833.
-
DFT studies of corroles and corrole analogues: (a) Ghosh, A.; Jynge, K. Chem. Eur. J. 1997, 3, 823-833.
-
-
-
-
21
-
-
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
-
22
-
-
0034680631
-
-
Bendix, J.; Dmochowski, I. J.; Gray, H. B.; Mahammed, A.; Simkhovich, L.; Gross, Z. Angew. Chem., Int. Ed. 2000, 39, 4048-4051.
-
(c) Bendix, J.; Dmochowski, I. J.; Gray, H. B.; Mahammed, A.; Simkhovich, L.; Gross, Z. Angew. Chem., Int. Ed. 2000, 39, 4048-4051.
-
-
-
-
25
-
-
28044471390
-
-
(f) Ghosh, A.; Wasbotten, I. H.; Davis, W.; Swarts, J. C. Eur. J. Inorg. Chem. 2005, 4479-4485.
-
(2005)
Eur. J. Inorg. Chem
, pp. 4479-4485
-
-
Ghosh, A.1
Wasbotten, I.H.2
Davis, W.3
Swarts, J.C.4
-
27
-
-
56749170909
-
-
Copper corroles are useful starting materials for free bases and metallocorroles that are otherwise inaccessible. Capar, C, Thomas, K. E, Ghosh, A. J. Porphyrins Phthalocyanines 2008, 12, 964-967
-
Copper corroles are useful starting materials for free bases and metallocorroles that are otherwise inaccessible. Capar, C.; Thomas, K. E.; Ghosh, A. J. Porphyrins Phthalocyanines 2008, 12, 964-967.
-
-
-
-
28
-
-
20644438873
-
-
The DFT (OLYP) calculations were carried out with the ADF2007 program system using the methods described in: 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.
-
The DFT (OLYP) calculations were carried out with the ADF2007 program system using the methods described in: 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.
-
-
-
-
29
-
-
0035836323
-
-
The OPTX exchange functional
-
The OPTX exchange functional: Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412.
-
(2001)
J. Mol. Phys
, vol.99
, pp. 403-412
-
-
Handy, N.C.1
Cohen, A.2
-
30
-
-
0345491105
-
-
The LYP correlation functional
-
The LYP correlation functional: Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785-789.
-
(1988)
Phys. Rev
, vol.B37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
31
-
-
34548264707
-
-
For transition-metal systems, the OPTX-based functionals OLYP and OPBE have often been found to perform better than classic pure functionals and sometimes even better than B3LYP: (a) Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 689-702.
-
For transition-metal systems, the OPTX-based functionals OLYP and OPBE have often been found to perform better than classic pure functionals and sometimes even better than B3LYP: (a) Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 689-702.
-
-
-
-
34
-
-
20644438873
-
-
The ADF program system was obtained from Scientific Computing and Modeling, Amsterdam, The Netherlands (http://www.scm.com/). For a description of the methods used in ADF, see: 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.
-
The ADF program system was obtained from Scientific Computing and Modeling, Amsterdam, The Netherlands (http://www.scm.com/). For a description of the methods used in ADF, see: 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.
-
-
-
-
35
-
-
57449116792
-
-
The situation is quite different for middle-transition-metal porphyrins, notably hemes, where different functionals often give widely divergent results. For a relevant recent study on nickel hydroporphyrins, see
-
For a relevant recent study on nickel hydroporphyrins, see: Ryeng, H.; Gonzalez, E.; Ghosh, A. J. Phys. Chem. B 2008, 112, 15158-15173. The situation is quite different for middle-transition-metal porphyrins, notably hemes, where different functionals often give widely divergent results.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 15158-15173
-
-
Ryeng, H.1
Gonzalez, E.2
Ghosh, A.3
-
36
-
-
0037305747
-
-
For comparative studies of different exchange-correlation functionals for transition-metal systems and for calibration against high-level ab initio results, see: (a) Ghosh, A, Taylor, P. R. Curr. Opin. Chem. Biol. 2003, 7, 113-124
-
For comparative studies of different exchange-correlation functionals for transition-metal systems and for calibration against high-level ab initio results, see: (a) Ghosh, A.; Taylor, P. R. Curr. Opin. Chem. Biol. 2003, 7, 113-124.
-
-
-
-
41
-
-
21144470378
-
-
Gaussian, Inc, Wallingford, CT
-
Frisch, M. J.; et al. Gaussian03; Gaussian, Inc.: Wallingford, CT, 2004.
-
(2004)
Gaussian03
-
-
Frisch, M.J.1
-
42
-
-
0037622926
-
-
Bruckner, C.; Brinas, R. P.; Bauer, J. A. K. Inorg. Chem. 2003, 42, 4495-4497.
-
(2003)
Inorg. Chem
, vol.42
, pp. 4495-4497
-
-
Bruckner, C.1
Brinas, R.P.2
Bauer, J.A.K.3
-
44
-
-
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
-
45
-
-
0035951561
-
-
Paolesse, R.; Nardis, S.; Sagone, F.; Khoury, R. G. J. Org. Chem. 2001, 66, 550-556.
-
(2001)
J. Org. Chem
, vol.66
, pp. 550-556
-
-
Paolesse, R.1
Nardis, S.2
Sagone, F.3
Khoury, R.G.4
-
46
-
-
45749084171
-
-
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.
-
(2008)
J. Am. Chem. Soc
, 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
-
47
-
-
68949134726
-
-
Given that copper corroles are four-coordinate and Co IIIPPh3 corroles are five-coordinate, the question might be raised as to whether PPh3 exerts a planarizing influence in the latter case. To address this question, we also calculated the saddling potentials for four-coordinate cobalt(III) corroles. For unsubstituted corrole and TPC, Χ < 10° for both the S, 0 and 1 spin states of the four-coordinate cobalt(III) complex. Even for CoIIIBr 8TPC, the saddling dihedral was found to be only about 16°. Thus, the triphenylphosphine ligand does not play a significant role in conferring a planar geometry on cobalt corroles
-
8TPC), the saddling dihedral was found to be only about 16°. Thus, the triphenylphosphine ligand does not play a significant role in conferring a planar geometry on cobalt corroles.
-
-
-
-
48
-
-
33645460735
-
-
For reviews on nonplanar porphyrins, see: a
-
For reviews on nonplanar porphyrins, see: (a) Senge, M. Chem. Commun. 2006, 243-256.
-
(2006)
Chem. Commun
, pp. 243-256
-
-
Senge, M.1
-
49
-
-
0032351444
-
-
(b) Shelnutt, J. A.; Song, X. Z.; Ma, J. G.; Jia, S. L.; Jentzen, W.; Medforth, C. J. Chem. Soc. Rev. 1998, 27, 31-41.
-
(1998)
Chem. Soc. Rev
, vol.27
, pp. 31-41
-
-
Shelnutt, J.A.1
Song, X.Z.2
Ma, J.G.3
Jia, S.L.4
Jentzen, W.5
Medforth, C.J.6
-
50
-
-
0034738115
-
-
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
-
51
-
-
17544370924
-
-
(a) Cai, S.; Walker, F. A.; Licoccia, S. Inorg. Chem. 2000, 39, 3466-3478.
-
(2000)
Inorg. Chem
, vol.39
, pp. 3466-3478
-
-
Cai, S.1
Walker, F.A.2
Licoccia, S.3
-
52
-
-
0037067095
-
-
(b) Zakharieva, O.; Schunemann, V.; Gerdan, M.; Licoccia, S.; Cai, S.; Walker, F. A.; Trautwein, A. X. J. Am. Chem. Soc. 2002, 124, 6636-6648.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 6636-6648
-
-
Zakharieva, O.1
Schunemann, V.2
Gerdan, M.3
Licoccia, S.4
Cai, S.5
Walker, F.A.6
Trautwein, A.X.7
-
53
-
-
33645928271
-
-
(c) 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
-
55
-
-
57149085901
-
-
(e) Roos, B. O.; Veryazov, V.; Conradie, J.; Taylor, P. R.; Ghosh, A. J. Phys. Chem. 2008, 112, 14099-14102.
-
(2008)
J. Phys. Chem
, vol.112
, pp. 14099-14102
-
-
Roos, B.O.1
Veryazov, V.2
Conradie, J.3
Taylor, P.R.4
Ghosh, A.5
-
56
-
-
56749155626
-
-
(f) Ye, S.; Turtle, T.; Bill, E.; Simkhovich, L.; Gross, Z.; Thiel, W.; Neese, F. Chem. Eur. J. 2008, 14, 10839-10851.
-
(2008)
Chem. Eur. J
, vol.14
, pp. 10839-10851
-
-
Ye, S.1
Turtle, T.2
Bill, E.3
Simkhovich, L.4
Gross, Z.5
Thiel, W.6
Neese, F.7
-
57
-
-
0035975472
-
-
Ghosh, A.; Halvorsen, I.; Nilsen, H. J.; Steene, E.; Wondimagegn, T.; Lie, E.; van Caemelbecke, E.; Guo, N.; Ou, Z.; Kadish, K. M. J. Phys. Chem. B 2001, 105, 8120-8124.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 8120-8124
-
-
Ghosh, A.1
Halvorsen, I.2
Nilsen, H.J.3
Steene, E.4
Wondimagegn, T.5
Lie, E.6
van Caemelbecke, E.7
Guo, N.8
Ou, Z.9
Kadish, K.M.10
-
58
-
-
0000429409
-
-
Renner, M. W.; Barkigia, K. M.; Zhang, Y.; Medforth, C. J.; Smith, K. M.; Fajer, J. J. Am. Chem. Soc. 1994, 116, 8582-8592.
-
(1994)
J. Am. Chem. Soc
, vol.116
, pp. 8582-8592
-
-
Renner, M.W.1
Barkigia, K.M.2
Zhang, Y.3
Medforth, C.J.4
Smith, K.M.5
Fajer, J.6
-
59
-
-
0001265186
-
-
Renner, M. W.; Barkigia, K. M.; Fajer, J. Inorg. Chim. Acta 1997, 263, 181-187.
-
(1997)
Inorg. Chim. Acta
, vol.263
, pp. 181-187
-
-
Renner, M.W.1
Barkigia, K.M.2
Fajer, J.3
|