自由基桥是镧系配合物中强交换相互作用的途径吗？计算研究。
Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination.
机构信息
Department of Chemistry, Indian Instiute of Technology-Bombay, Powai, Mumbai-400076.
出版信息
Chem Commun (Camb). 2012 Aug 14;48(63):7856-8. doi: 10.1039/c2cc33483f. Epub 2012 Jun 29.
PMID:22751443
Abstract
The origin of very strong antiferromagnetic exchange in N(2)(3-) bridged complex, {(Me(3)Si)(2)NGd(THF)}(2)(μ-η(2):η(2)-N(2)) (1) has been probed using density functional theory (DFT) combined with molecular orbital (MO) and natural bond orbital (NBO) analysis. The analysis helps us to propose a generic mechanism of coupling for a {2p-4f} class of compounds.
摘要
利用密度泛函理论（DFT）结合分子轨道（MO）和自然键轨道（NBO）分析，研究了 N(2)(3-)桥联配合物 {(Me(3)Si)(2)NGd(THF)}(2)(μ-η(2):η(2)-N(2)) (1) 中非常强的反铁磁交换的起源。该分析有助于我们提出一类 {2p-4f} 化合物的通用耦合机制。
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