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Theoretical Study on Magnetic Interactions of Mn-π Conjugated System

 

作者: Yu Takano,   Tomohisa Soda,   Yasutaka Kitagawa,   Taku Onishi,   Yasunori Yoshioka,   Kizashi Yamaguchi,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 2000）
卷期: Volume 342, issue 1  

页码: 291-296

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008038280

 

出版商: Taylor & Francis Group

 

关键词: Mn(II)2-pyrimidine;effective exchange interaction (Jab);charge and spin density distributions;natural orbital analysis;approximate spin-projection procedure

 

数据来源: Taylor

 

摘要:

Magnetic interaction of Mn-π conjugated system, especially Mn(II)2-py-rimidine was investigated by theab initioUHF, post-UHF, and DFT approximations. The calculated effective exchange integrals (Jab) are negative, even though the m-phenylene type bridge is employed. This indicates that the superexchange effect plays a predominant role to determine the sign ofJabin Mn-π conjugated systems.

 

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