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Crystallographic and computational study of the structure of copper(II) 2,2′-bis(2-oxidobenzylideneamino)-4,4′-dimethyl-1,1′-biphenyl
Transition Metal Chemistry ( IF 1.7 ) Pub Date : 2020-05-19 , DOI: 10.1007/s11243-020-00395-8
Taher S. Ababneh , Tareq M. A. Al-Shboul , Taghreed M. A. Jazzazi , Mohammed I. Alomari , Helmar Görls , Matthias Westerhausen

The reaction of M(OAc) 2 with 2,2′-bis(2-hydroxybenzylideneamino)-4,4′-dimethyl-1,1′-biphenyl (H 2 L1 ) allows the synthesis of 2,2′-bis(2-oxidobenzylideneamino)-4,4′-dimethyl-1,1′-biphenyl complexes of Cu(II) (Cu L1 ), Co(II) (Co L1 ) and Ni(II) (Ni L1 ) that were characterized by elemental analysis, FTIR spectroscopy and for Cu L1 also by X-ray crystallography verifying a tetradentate binding mode of L1 via an (ONNO) motif of the two phenolic oxygen atoms and two azomethine nitrogen atoms. Recrystallization from a solvent mixture of dichloromethane and methanol promotes the formation of methanol adducts. Different binding modes of the methanol–complex were investigated using density functional theory calculations and binding energies, and thermodynamic data of the interaction are reported. The results show that the favored interaction occurs when the methanol molecule acts as a Lewis acid weakly binding via an O–H···O hydrogen bridge to a phenoxide moiety leading to an elongation of the respective M–O bond.

中文翻译:

铜(II) 2,2'-双(2-氧化亚苄基氨基)-4,4'-二甲基-1,1'-联苯结构的晶体学和计算研究

M(OAc) 2 与 2,2'-双(2-羟基亚苄基氨基)-4,4'-二甲基-1,1'-联苯 (H 2 L1 ) 的反应允许合成 2,2'-双( Cu(II) (Cu L1 )、Co(II) (Co L1 )和Ni(II) (Ni L1 )的2-氧化亚苄基氨基)-4,4'-二甲基-1,1'-联苯配合物,其特征在于元素分析、FTIR 光谱和 Cu L1 也通过 X 射线晶体学验证 L1 的四齿结合模式通过两个酚氧原子和两个偶氮甲碱氮原子的 (ONNO) 基序。从二氯甲烷和甲醇的溶剂混合物中重结晶会促进甲醇加合物的形成。使用密度泛函理论计算和结合能研究了甲醇-复合物的不同结合模式,并报告了相互作用的热力学数据。
更新日期:2020-05-19
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