Study on Iododiamine-Pt Complexes by DFT and DV-Xα

Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (6): 1045-1051. Previous Articles Next Articles

Original Articles

Pt碘乙二胺配合物的DFT和DV-Xα研究

夏庆;唐宗薰;何水样;王育彬;文振翼

西北大学化学系,西安(710069);西北大学现代物理研究所,西安(710069)

发布日期:2002-06-15

Study on Iododiamine-Pt Complexes by DFT and DV-Xα

Xia Qing;Tang Zongxun;He Shui Yang;Wang Yubin;Wen Zhenyi

Department of Chemistry, Northwest University,Xi'an(710069);Institute of Modern Physics, Northwest University,Xi'an(710069)

Published:2002-06-15

Abstract

The complexes trans, cis-[Pt(OAc)_2I_2(en)] (A), trans, cis-[Pt(OH) _2I_2(en)] (B) and their respective photoproducts [Pt(OAc)_2(OH)I(en)] (C) and [Pt(OH)_3I(en)] (D) were studied by DFT and DV-Xα. The properties including the energies of molecular orbitals, the spectroscopy properties, the consituations of some frontier molecular orbitals and the net atomic charges were discussed. It shows that difference of axial ligands may play an important role.

Key words: PLATINUM COMPLEX, IODINE COMPOUNDS, FRONTIER ORBITAL THEORY, CONFIGURATION

CLC Number:

O641

Cite this article

Xia Qing;Tang Zongxun;He Shui Yang;Wang Yubin;Wen Zhenyi. Study on Iododiamine-Pt Complexes by DFT and DV-Xα[J]. Acta Chimica Sinica, 2002, 60(6): 1045-1051.

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Pt碘乙二胺配合物的DFT和DV-Xα研究

Study on Iododiamine-Pt Complexes by DFT and DV-Xα

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