Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

被引：10

作者：

Akerman, Kate J. ^{[1
]}

Venter, Chane ^{[1
]}

Hunter, Leigh A. ^{[1
]}

Akerman, Matthew P. ^{[1
]}

机构：

[1] Univ KwaZulu Natal, Sch Chem & Phys, ZA-3209 Pietermaritzburg, South Africa

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2015年 / 1091卷

基金：

新加坡国家研究基金会;

关键词：

2-Pyridylmethylamine; 8-Aminoquinoline; DFT; TD-DFT; X-ray crystallography; Palladium(II); EFFECTIVE CORE POTENTIALS; DENSITY-FUNCTIONAL THEORY; AB-INITIO; MOLECULAR CALCULATIONS; EXCITATION-ENERGIES; GEOMETRIC DERIVATIVES; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURE; APPROXIMATION; SPECTRA;

D O I：

10.1016/j.molstruc.2015.02.077

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：

Two nominally square planar palladium(II) chelates: dichloro-(2-aminomethylpyridine-N,N')-palladium(II) ([Pd(L1)Cl-2]) and dichloro-(8-aminoquinoline)-palladium(II) ([Pd(L2)Cl-2]) have been synthesised and studied by X-ray crystallography and DFT methods. [Pd(L1)Cl-2] crystallised in the monoclinic space group C2/c. In the solid state this compound exists as a one-dimensional supramolecular structure supported by N-H center dot center dot center dot Cl hydrogen bonds and metallophilic Pd center dot center dot center dot Pd interactions. The same hydrogen bonding motif leads to a two-dimensional supramolecular structure in the case of [Pd(L2)Cl-2]; this structure is devoid of metallophilic interactions. DFT simulations show that the planar geometry of [Pd(L1)Cl-2] in the solid state is not the lowest energy conformation. An out-of-plane distortion of the methylene group leads to a structure ca. 11 kJ mol(-1) lower in energy. The NBO partial charges provide insight into the stability of the hydrogen bonding motif. TD-DFT calculations were used to delineate the experimental UV-visible spectra. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：74 / 80

页数：7

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