Ab initio molecular orbital calculation of fe‐porphine with a double zeta basis set

International Journal of Quantum Chemistry - Tập 20 Số 4 - Trang 843-859 - 1981
Hiroshi Kashiwagi1, Shigeru Obara1
1Institute for Molecular Science, Myodaiji, Okazaki 444, Japan

Tóm tắt

AbstractAn ab initio LCAO SCF MO calculation was performed on planar Fe‐porphine with a double zeta basis set consisting of 300 CGTO's. SCF wave functions of several states of Fe‐porphine and its cation were obtained. The net charge of Fe is in the range of 1.39 to 1.53. The highest occupied orbital is ascertained to be a pure porphine π‐MO, 1a1u. The calculated ionization potentials of the two highest occupied orbitals, 1a1u and 5a2u are 5.98 and 6.43 eV, respectively. They are in good agreement with experiments. The role of the porphine macrocycle on the oxidation of Fe is discussed in terms of gross atomic populations and with contour maps of the density difference.

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Tài liệu tham khảo

10.1002/qua.560080607

10.1021/ja00428a060

Dedieu A., 1977, Metal‐Ligand Interactions in Organic Chemistry and Biochemistry, Part 2, 101

Dedieu A., 1979, Nouv. J. Chim., 3, 653

10.1016/0009-2614(75)80273-9

10.1021/ja00465a013

10.1021/ja00465a014

10.1016/0022-2852(78)90075-9

10.1002/qua.560100111

10.1002/qua.560120304

10.1002/qua.560170516

10.1002/qua.560070758

H.Kashiwagi S.Obara T.Takada F.Sasaki andE.Miyoshi Ann. Rev. Inst. Mol. Sci.121(1979);

H.KashiwagiandS.Obara Ann. Rev. Inst. Mol. Sci.122(1979);

S.ObaraandH.Kashiwagi Ann. Rev. Inst. Mol. Sci.123(1979);

M.Sano Y.Hatano H.Kashiwagi andH.Yamatera Ann. Rev. Inst. Mol. Sci.124(1979).

H.Kashiwagi T.Takada E.Miyoshi S.Obara andF.Sasaki(unpublished work).

10.1002/qua.560140103

10.1007/978-94-009-9027-2_18

10.1103/RevModPhys.32.179

Roothaan C. C. J., 1963, Methods in Computational Physics, 47

10.1021/ja00843a015

10.1063/1.434469

F. B.Van Duijneveldt IBM Tech. Res. Rep. No. RJ945 (1971).

10.1063/1.1740588

10.1063/1.1740589

S.ObaraandH.Kashiwagi(unpublished).

10.1246/bcsj.45.450

10.1021/ja00453a022

10.1016/0009-2614(79)80685-5

10.1021/ic50195a038

10.1016/0009-2614(75)85292-4