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向二进制酸:在基稳定Fe(NO) 3+复合体中的明显曲的Fe[键]N[键]O链接

Trevor W Hayton¹, W Stephen McNeil, Brian O Patrick

¹Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z1.

Journal of the American Chemical Society

|October 16, 2003

概括

新的铁基复合物,包括Fe () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () ()) 被合成并进行了表征. 这些对空气敏感的化合物需要在低温下小心处理,并表现出非线性Fe-N-O与电子来源的联系.

科学领域:

无机化学无机化学
有机金属化学有机金属化学
计算化学的计算化学

背景情况:

对空气和水分敏感的铁酸盐复合物很难合成和处理.
了解这些复合物的结构和电子特性对于它们的应用至关重要.

研究的目的:

合成和描述具有六酸和四酸对应物的新型铁酸复合物.
研究其结构和电子特性,包括Fe-N-O连接的几何结构及其对分子轨道的影响.

主要方法:

使用银六化或四化合成铁化复合物.
通过光谱方法进行表征 (例如,NMR,IR).
对于固态结构的确定,使用X射线衍射.
密度函数理论 (DFT) 的计算.

主要成果:

成功合成了Fe () () () () () () () () () () () () () () () () () ()),Fe () () () () () () () () () () () () () () () () () () () () ()) 和Fe () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () () ()
已建立的分子结构揭示了铁中心的近似四面体协调.
在多个结构中观察到明显的非线性Fe-N-O链接 (159-169度).
DFT的计算证实了曲Fe-N-O键的电子起源及其对边界分子轨道能量的影响.

结论:

新型铁基复合物与PF(6)(-) 和BF(4)(-) 对应物被合成并从结构上阐明.
观察到的非线性Fe-N-O键是一种内在的电子特征,影响分子轨道能量和整体复杂稳定性.
这些发现有助于理解铁酸化合物中的结合和电子结构.

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