-
1
-
-
0004134954
-
-
University Science: Mill Valley, CA
-
Bertini, I.; Gray, H. B.; Lippard, S. J.; Valentine, J. S. Bioinorganic Chemistry; University Science: Mill Valley, CA, 1994.
-
(1994)
Bioinorganic Chemistry
-
-
Bertini, I.1
Gray, H.B.2
Lippard, S.J.3
Valentine, J.S.4
-
3
-
-
0002548867
-
-
Chapman, S. K.; Daff, S.; Munro, A. W. Struct. Bonding 1997, 88, 39-70.
-
(1997)
Struct. Bonding
, vol.88
, pp. 39-70
-
-
Chapman, S.K.1
Daff, S.2
Munro, A.W.3
-
4
-
-
0001175576
-
-
Deisenhofer, J., Norris, J. R., Eds.; Academic Press
-
Evans, M. C. W.; Nugent, J. H. A. In The Photosynthetic Reaction Center; Deisenhofer, J., Norris, J. R., Eds.; Academic Press: 1993; Vol. I, pp 391-415.
-
(1993)
The Photosynthetic Reaction Center
, vol.1
, pp. 391-415
-
-
Evans, M.C.W.1
Nugent, J.H.A.2
-
5
-
-
33947091511
-
-
Cole, S. J.; Curthoys, G. C.; Magnusson, E. A.; Philips, J. N. Inorg. Chem. 1972, 11, 1024-1028.
-
(1972)
Inorg. Chem.
, vol.11
, pp. 1024-1028
-
-
Cole, S.J.1
Curthoys, G.C.2
Magnusson, E.A.3
Philips, J.N.4
-
6
-
-
0017302115
-
-
Walker, F. A.; Beroiz, D.; Kadish, K. M. J. Am. Chem. Soc. 1976, 98, 3484-3489.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 3484-3489
-
-
Walker, F.A.1
Beroiz, D.2
Kadish, K.M.3
-
10
-
-
0342713251
-
-
Kadish, K. M.; Bottomley, L. A.; Kelly, S.; Schaeper, D.; Shiue, L. R. J. Electroanal. Chem. 1981, 128, 213-222.
-
(1981)
J. Electroanal. Chem.
, vol.128
, pp. 213-222
-
-
Kadish, K.M.1
Bottomley, L.A.2
Kelly, S.3
Schaeper, D.4
Shiue, L.R.5
-
11
-
-
0002496779
-
-
Scheer, H., Ed.; CRC Press: Boca Raton, FL
-
Hanson, L. K. In Chlorophylls; Scheer, H., Ed.; CRC Press: Boca Raton, FL, 1991; pp 993-1014.
-
(1991)
Chlorophylls
, pp. 993-1014
-
-
Hanson, L.K.1
-
12
-
-
50549206325
-
-
Gouterman, M.; Wagniere, G. H.; Snyder, L. C. J. Mol. Spectrosc. 1963, 11, 108-127.
-
(1963)
J. Mol. Spectrosc.
, vol.11
, pp. 108-127
-
-
Gouterman, M.1
Wagniere, G.H.2
Snyder, L.C.3
-
15
-
-
0001349177
-
-
Liu, Y. P.; Kim, K.; Berne, B. J.; Friesner, R. A.; Rick, S. W. J. Chem. Phys. 1998, 108, 4739-4755.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4739-4755
-
-
Liu, Y.P.1
Kim, K.2
Berne, B.J.3
Friesner, R.A.4
Rick, S.W.5
-
18
-
-
36749117171
-
-
Parr, R. G.; Donnely, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801-3807.
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 3801-3807
-
-
Parr, R.G.1
Donnely, R.A.2
Levy, M.3
Palke, W.E.4
-
20
-
-
0015917658
-
-
Fuhrhop, J. H.; Kadish, K. M.; Davis, D. G. J. Am. Chem. Soc. 1973, 95, 5140-5147.
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 5140-5147
-
-
Fuhrhop, J.H.1
Kadish, K.M.2
Davis, D.G.3
-
21
-
-
0032557225
-
-
Hartwich, G.; Fiedor, L.; Simonin, I.; Cmiel, E.; Schafer, W.; Noy, D.; Scherz, A.; Scheer, H. J. Am. Chem. Soc. 1998, 120, 3675-3683.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3675-3683
-
-
Hartwich, G.1
Fiedor, L.2
Simonin, I.3
Cmiel, E.4
Schafer, W.5
Noy, D.6
Scherz, A.7
Scheer, H.8
-
22
-
-
36149014480
-
-
Gordy defined the electronegativity of an atom as the electrostatic potential at its covalent radius due to effective nuclear charge (Gordy, W. Phys. Rev. 1946, 69, 604-607). This definition was verified 37 years later by Politzer et al. (Politzer, P.; Parr, R. G.; Murphy, D. R. J. Chem. Phys. 1983, 79, 3859-3861) using density functional theory.
-
(1946)
Phys. Rev.
, vol.69
, pp. 604-607
-
-
Gordy, W.1
-
23
-
-
36749110469
-
-
Gordy defined the electronegativity of an atom as the electrostatic potential at its covalent radius due to effective nuclear charge (Gordy, W. Phys. Rev. 1946, 69, 604-607). This definition was verified 37 years later by Politzer et al. (Politzer, P.; Parr, R. G.; Murphy, D. R. J. Chem. Phys. 1983, 79, 3859-3861) using density functional theory.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 3859-3861
-
-
Politzer, P.1
Parr, R.G.2
Murphy, D.R.3
-
24
-
-
0032557212
-
-
Noy, D.; Fiedor, L.; Hartwich, G.; Scheer, H.; Scherz, A. J. Am. Chem. Soc. 1998, 120, 3684-3693.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3684-3693
-
-
Noy, D.1
Fiedor, L.2
Hartwich, G.3
Scheer, H.4
Scherz, A.5
-
25
-
-
0000611039
-
-
Chen, L. X.; Wang, Z. Y.; Hartwich, G.; Katheder, I.; Scheer, H.; Scherz, A.; Montano, P. A.; Norris, J. R. Chem. Phys. Lett. 1995, 234, 437-444.
-
(1995)
Chem. Phys. Lett.
, vol.234
, pp. 437-444
-
-
Chen, L.X.1
Wang, Z.Y.2
Hartwich, G.3
Katheder, I.4
Scheer, H.5
Scherz, A.6
Montano, P.A.7
Norris, J.R.8
-
27
-
-
0000977950
-
-
Burfield, D. R.; Lee, K. H.; Smithers, R. H. J. Org. Chem. 1977, 42, 3060-3065.
-
(1977)
J. Org. Chem.
, vol.42
, pp. 3060-3065
-
-
Burfield, D.R.1
Lee, K.H.2
Smithers, R.H.3
-
28
-
-
0001547862
-
-
Burfield, D. R.; Smithers, R. H.; Tan, A. S. C. J. Org. Chem. 1981, 46, 629-631.
-
(1981)
J. Org. Chem.
, vol.46
, pp. 629-631
-
-
Burfield, D.R.1
Smithers, R.H.2
Tan, A.S.C.3
-
29
-
-
0342723133
-
-
O'Dea, J.; Osteryoung, J.; Lane, T. J. Phys. Chem. 1986, 90, 2761-2764.
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 2761-2764
-
-
O'Dea, J.1
Osteryoung, J.2
Lane, T.3
-
30
-
-
0028922168
-
-
Cupane, A.; Leone, M.; Vitrano, E.; Cordone, L. Eur. Biophys. J. 1995, 23, 385-398.
-
(1995)
Eur. Biophys. J.
, vol.23
, pp. 385-398
-
-
Cupane, A.1
Leone, M.2
Vitrano, E.3
Cordone, L.4
-
31
-
-
33748516778
-
-
Cupane, A.; Leone, M.; Cordone, L.; Glich, H.; Dreybrodt, W.; Unger, E.; Schweitzer-Stenner, R. J. Phys. Chem. 1996, 100, 14192-14197.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 14192-14197
-
-
Cupane, A.1
Leone, M.2
Cordone, L.3
Glich, H.4
Dreybrodt, W.5
Unger, E.6
Schweitzer-Stenner, R.7
-
32
-
-
0001432246
-
-
Cupane, A.; Leone, M.; Unger, E.; Lemke, C.; Beck, M.; Dreybrodt, W.; Schweitzer-Stenner, R. J. Phys. Chem. B 1998, 102, 6612-6620.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 6612-6620
-
-
Cupane, A.1
Leone, M.2
Unger, E.3
Lemke, C.4
Beck, M.5
Dreybrodt, W.6
Schweitzer-Stenner, R.7
-
34
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. J.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cai, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J. Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W. Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
GAUSSIAN 98, Revision A.6
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.J.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cai, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Keith T, F.D.J.43
Al-Laham, M.A.44
Peng, C.Y.45
Nanayakkara, A.46
Gonzalez, C.47
Challacombe, M.48
Gill, P.M.W.49
Johnson, B.50
Chen, W.51
Wong, M.W.52
Andres, J.L.53
Gonzalez, C.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
36
-
-
0345491105
-
-
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
-
43
-
-
43949164303
-
-
Ehlers, A. W.; Bohme, M.; Dapprich, S.; Gobbi, A.; Hollwarth, A.; Jonas, V.; Kohler, K. F.; Stegmann, R.; Veidkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111-114.
-
(1993)
Chem. Phys. Lett.
, vol.208
, pp. 111-114
-
-
Ehlers, A.W.1
Bohme, M.2
Dapprich, S.3
Gobbi, A.4
Hollwarth, A.5
Jonas, V.6
Kohler, K.F.7
Stegmann, R.8
Veidkamp, A.9
Frenking, G.10
-
44
-
-
43949164796
-
-
Hollwarth, A.; Bohme, M.; Dapprich, S.; Ehlers, A. W.; Gobbi, A.; Jonas, V.; Kohler, K. F.; Stegmann, R.; Veidkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 237-240.
-
(1993)
Chem. Phys. Lett.
, vol.208
, pp. 237-240
-
-
Hollwarth, A.1
Bohme, M.2
Dapprich, S.3
Ehlers, A.W.4
Gobbi, A.5
Jonas, V.6
Kohler, K.F.7
Stegmann, R.8
Veidkamp, A.9
Frenking, G.10
-
46
-
-
84986492477
-
-
Bester, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 431-439
-
-
Bester, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
49
-
-
0000183219
-
-
Musewald, C.; Hartwich, G.; Lossau, H.; Gilch, P.; Pollinger-Dammer, F.; Scheer, H.; Michel-Beyerle, M. E. J. Phys. Chem. B 1999, 103, 7055-7060.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 7055-7060
-
-
Musewald, C.1
Hartwich, G.2
Lossau, H.3
Gilch, P.4
Pollinger-Dammer, F.5
Scheer, H.6
Michel-Beyerle, M.E.7
-
50
-
-
0343583357
-
-
note
-
As pointed out in the Quantum mechanical methods section, using the double-ζ basis sets results in slightly overestimated bond lengths. Nevertheless, relative values are accurately assessed because this effect is constant and all the structures are treated similarly. We are actively pursuing more accurate basis set combinations for handling [M]-BChl derivatives
-
-
-
-
52
-
-
0030102917
-
-
DeProft, F.; Martin, J. M. L.; Geerlings, P. Chem. Phys. Lett. 1996, 250, 393-401.
-
(1996)
Chem. Phys. Lett.
, vol.250
, pp. 393-401
-
-
DeProft, F.1
Martin, J.M.L.2
Geerlings, P.3
-
53
-
-
0022494586
-
-
Shelnutt, J. A.; Alston, K.; Ho, J. Y.; Yu, N. T.; Yamamoto, T.; Rifkind, J. M. Biochemistry 1986, 25, 620-627.
-
(1986)
Biochemistry
, vol.25
, pp. 620-627
-
-
Shelnutt, J.A.1
Alston, K.2
Ho, J.Y.3
Yu, N.T.4
Yamamoto, T.5
Rifkind, J.M.6
-
54
-
-
0000880534
-
-
The most direct evidence for the formation of monoligated porphyrin in solution was recently observed in the Raman spectra of [Ni]-TPP (Jia, S. L.; Jentzen, W.; Shang, M.; Song, X. Z.; Ma, J. G.; Scheidt, W. R.; Shelnutt, J. A. Inorg. Chem. 1998, 37, 4402-4412).
-
(1998)
Inorg. Chem.
, vol.37
, pp. 4402-4412
-
-
Jia, S.L.1
Jentzen, W.2
Shang, M.3
Song, X.Z.4
Ma, J.G.5
Scheidt, W.R.6
Shelnutt, J.A.7
-
56
-
-
0000301344
-
-
Pasternack, R. F.; Spiro, E. G.; Teach, M. J. Inorg. Nucl. Chem. 1974, 36, 599-606.
-
(1974)
J. Inorg. Nucl. Chem.
, vol.36
, pp. 599-606
-
-
Pasternack, R.F.1
Spiro, E.G.2
Teach, M.3
-
57
-
-
0001183506
-
-
Connick, P. A.; Haller, K. J.; Macor, K. A. Inorg. Chem. 1993, 32, 3256-3264.
-
(1993)
Inorg. Chem.
, vol.32
, pp. 3256-3264
-
-
Connick, P.A.1
Haller, K.J.2
Macor, K.A.3
-
58
-
-
0000880534
-
-
Jia, S. L.; Jentzen, W.; Shang, M.; Song, X. Z.; Ma, J. G.; Scheidt, W. R.; Shelnutt, J. A. Inorg. Chem. 1998, 37, 4402-4412.
-
(1998)
Inorg. Chem.
, vol.37
, pp. 4402-4412
-
-
Jia, S.L.1
Jentzen, W.2
Shang, M.3
Song, X.Z.4
Ma, J.G.5
Scheidt, W.R.6
Shelnutt, J.A.7
-
61
-
-
0033615286
-
-
Musewald, C.; Gilch, P.; Hartwich, G.; Pollinger-Dammer, F.; Scheer, H.; Michel-Beyerle, M. E. J. Am. Chem. Soc. 1999, 121, 8876-8881.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 8876-8881
-
-
Musewald, C.1
Gilch, P.2
Hartwich, G.3
Pollinger-Dammer, F.4
Scheer, H.5
Michel-Beyerle, M.E.6
-
62
-
-
0001149419
-
-
Eom, H. S.; Jeoung, S. C.; Kim, D.; Ha, J. H.; Kim, Y. R. J. Phys. Chem. A 1997, 101, 3661-3669.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3661-3669
-
-
Eom, H.S.1
Jeoung, S.C.2
Kim, D.3
Ha, J.H.4
Kim, Y.R.5
-
63
-
-
84995087449
-
-
Kobayashi, T.; Straub, D.; Rentzepis, P. M. Photochem. Photobiol. 1979, 29, 925-931.
-
(1979)
Photochem. Photobiol.
, vol.29
, pp. 925-931
-
-
Kobayashi, T.1
Straub, D.2
Rentzepis, P.M.3
-
64
-
-
0000343879
-
-
Uesugi, Y.; Mizutani, Y.; Kitagawa, T. J. Phys. Chem. A 1998, 102, 5809-5815.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 5809-5815
-
-
Uesugi, Y.1
Mizutani, Y.2
Kitagawa, T.3
-
65
-
-
0030198139
-
-
Drain, C. M.; Kirmaier, C.; Medforth, C. J.; Nurco, J.; Smith, K. M.; Holten, D. J. Phys. Chem. 1996, 100, 11984-11993.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 11984-11993
-
-
Drain, C.M.1
Kirmaier, C.2
Medforth, C.J.3
Nurco, J.4
Smith, K.M.5
Holten, D.6
-
66
-
-
0342713248
-
-
note
-
x2-y2 orbitals, respectively), and n and m indicate the overall and metal spin multiplicity, respectively.
-
-
-
-
67
-
-
21844500736
-
-
Hartwich, G.; Friese, M.; Scheer, H.; Ogrodnik, A.; Michel-Beyerle, M. E. Chem. Phys. 1995, 197, 423-434.
-
(1995)
Chem. Phys.
, vol.197
, pp. 423-434
-
-
Hartwich, G.1
Friese, M.2
Scheer, H.3
Ogrodnik, A.4
Michel-Beyerle, M.E.5
-
68
-
-
0031805294
-
-
Bandilla, M.; Ucker, B.; Ram, M.; Simonin, I.; Gelhaye, E.; McDermott, G.; Cogdell, R. J.; Scheer, H. Biochim. Biophys. Acta 1998, 1364, 390-402.
-
(1998)
Biochim. Biophys. Acta
, vol.1364
, pp. 390-402
-
-
Bandilla, M.1
Ucker, B.2
Ram, M.3
Simonin, I.4
Gelhaye, E.5
McDermott, G.6
Cogdell, R.J.7
Scheer, H.8
|