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84920359071
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(b) Allinger, N. L.; Yuh, Y. MM2(87). Distributed to academic users by QCPE, under special agreement with Molecular Design Ltd., San Leandro, CA.
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84920351246
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note
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ALCHEMY III, 3D Molecular Modeling Software. Tripos Associates Inc., 1699 S. Hanley Rd., St. Louis, MO. Other programs used in this study: (1) XANADU, program for manipulation of crystallographic data: Roberts, P.; Sheldrick, G. M. 1976/7. This program was routinely used to fit least-squares planes through the non-hydrogen atoms of the computed porphyrin cores. (2) AXUM, Technical Graphics and Data Analysis, V. 3.0. TriMetrix Inc., 444 NE Ravenna Boulevard, Suite 210, Seattle, WA 98115.
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55
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56
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84920353269
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-
note
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μ).
-
-
-
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57
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0001514543
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Shelnutt, J. A.; Medforth, C. J.; Berber, M. D.; Barkigia, K. M.; Smith, K. M. J. Am. Chem. Soc. 1991, 113, 4077-4087.
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58
-
-
84920359709
-
-
The force field includes the standard MM2 bond dipoles for the C-C and C-N bonds. All M-L bond dipoles have an assigned value of zero
-
The force field includes the standard MM2 bond dipoles for the C-C and C-N bonds. All M-L bond dipoles have an assigned value of zero.
-
-
-
-
59
-
-
84920360325
-
-
note
-
53
-
-
-
-
60
-
-
84920350823
-
-
note
-
1.
-
-
-
-
63
-
-
84920343488
-
-
note
-
4 (molecule B), 0.091 Å.
-
-
-
-
64
-
-
84920353629
-
-
note
-
2 = 0°.
-
-
-
-
65
-
-
84920361400
-
-
Manuscript in preparation
-
4-ruffled porphyrin core and a relative perpendicular arrangement of the axial ligands (Δφ = 89°). Serth-Guzzo, J. A.; Turowska-Tyrk, L; Scheidt, W. R. Manuscript in preparation.
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Serth-Guzzo, J.A.1
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84920356632
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note
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38
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71
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0017593566
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Values of V and A were calculated following Taylor. Taylor, C. P. S. Biochim. Biophys. Acta 1977, 491, 137-148. We have assumed that "z" is along the heme normal to calculate the ligand field parameters.
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90
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84920362545
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note
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+ shown in Figure 7.
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91
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84920341910
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note
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12
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