ELECTRONIC-STRUCTURE AND OPTICAL-PROPERTIES OF A TIN-ENCAPSULATED NICKEL PORPHYRAZINE COMPOUND

被引：10

作者：

LIANG, XL

ELLIS, DE

GUBANOVA, OV

HOFFMAN, BM

MUSSELMAN, RL

机构：

[1] FRANKLIN & MARSHALL COLL,DEPT CHEM,LANCASTER,PA 17604

[2] NORTHWESTERN UNIV,MAT RES CTR,EVANSTON,IL 60208

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 52卷 / 03期

关键词：

D O I：

10.1002/qua.560520308

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The recently synthesized metal-encapsulated porphyrazine compound, [Sn(t-Bu)2]4-star-Ni(porphyrazine)-S8, shows very interesting structural and optical absorption features compared with other metal-centered porphyrazines, e.g., metal phthalocyanines (Pc). Using self-consistent-field local density theory, we studied the ground-state and excited-state electronic structure of this molecule and compared it with its metal phthalocyanine analog NiPc. The theoretical optical spectra including oscillator strengths are in good agreement with experimental absorption and show that the characteristic transitions at the so-called Soret band in NiPc are red-shifted in the new compound. (c) 1994 John Wiley & Sons, Inc.

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页码：657 / 671

页数：15

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