Synthesis and Crystal Structure Analysis of NH4[Zn(cma)(H2O)2]·H2O Using IAM and HAR Approaches

IF 0.4 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2022-09-10 DOI:10.1007/s10870-022-00961-1

Jana Chrappová, Yogeswara Rao Pateda, Erik Rakovský

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引用次数: 2

Abstract

The crystal structure of NH₄[Zn(cma)(H₂O)₂]·H₂O (cma^3– = N-carboxymethylaspartate(3–)) is determined by single crystal X-ray structure analysis. The orthorombic crystals (P2₁2₁2₁, a = 7.7901(4) Å, b = 11.2368(4) Å, c = 13.2048(5) Å, α = β = γ = 90°, Z = 4) were obtained from the reaction mixture in the form of racemic conglomerate. The single crystal X-ray structure analysis revealed the maximum deviation of bond angles around the Zn atom from an ideal octahedral geometry 14.09° with ∑ = 67.23° and Θ = 236.69°. Intermolecular interactions are based mainly on a moderate N–H⋯O and O–H⋯O hydrogen bonds. The structure shares similar structural features with other structures containing aspartates and their derivatives as a ligands. The results of using different HAR methods based on semi-empirical (B3LYP) and non-empirical (PBE0) global hybrid GGA DFT functionals were compared.

Graphical Abstract

Abstract Image

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用IAM和HAR方法合成NH4[Zn(cma)(H2O)2]·H2O及其晶体结构分析

用单晶x射线结构分析确定了NH4[Zn(cma)(H2O)2]·H2O (cma3 - = n -羧甲基天冬氨酸(3 -))的晶体结构。从反应混合物中得到正方晶(P212121, a = 7.7901(4) Å， b = 11.2368(4) Å， c = 13.2048(5) Å， α = β = γ = 90°，Z = 4)。单晶x射线结构分析表明，锌原子周围的键角最大偏离理想八面体构型14.09°，∑= 67.23°，Θ = 236.69°。分子间相互作用主要基于适度的N-H⋯O和O - h⋯O氢键。该结构与其他以天冬氨酸及其衍生物为配体的结构具有相似的结构特征。比较了基于半经验(B3LYP)和非经验(PBE0)全局混合GGA DFT泛函的HAR方法的结果。摘要用单晶x射线结构分析方法测定了NH4[Zn(cma)(H2O)2]·H2O (cma3 - = n -羧甲基天冬氨酸(3 -))的晶体结构。从反应混合物中得到正方晶(P212121, a = 7.7901(4) Å， b = 11.2368(4) Å， c = 13.2048(5) Å， α = β = γ = 90°，Z = 4)。

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来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.