Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N2)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex

被引：8

作者：

Massoud, R. A. ^{[1
]}

Makhyoun, M. A. ^{[1
]}

机构：

[1] Alexandria Univ, Dept Chem, Fac Sci, Alexandria, Egypt

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2019年 / 60卷 / 06期

关键词：

DFT methods; energy scan curve; ethanol adduct; IMIDAZOLE; PYRAZOLE;

D O I：

10.1134/S0022476619060027

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of the (3,5-dimethylpyrazole-N-2)(N-salicylidenephenyl-alaninato-O,N,O ')copper(II) complex and its ethanol adduct is calculated theoretically using different approaches. A comparison with X-ray data shows that M06/SVP and LC-BLYP/TZVP methods give the best theoretical geometry. The vibrational bands in the range 100-500 cm(-1) are assigned by the aid of the Chemcraft software. Unrelaxed potential energy curves of the interaction of ethanol with our compound are obtained and examined.

引用

页码：882 / 889

页数：8

共 30 条

[1] Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N2)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex
R. A. Massoud
M. A. Makhyoun
Journal of Structural Chemistry, 2019, 60 : 882 - 889
[2] Synthesis and X-Ray structure of [N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)-1-hydroxy-2-aminoethane](3,5-dimethylpyrazole)copper(II) dinitrate
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Malek, F
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Ramdani, A
El Kadiri, S
Eddike, D
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[3] Aqua[4-(hydroxyiminomethyl)pyridine-κN1](iminodiacetato-κ3O,N,O′)copper(II)
Yang, Yisheng
Chai, Wenxiang
Song, Li
Yang, Yunyun
Chen, Jiongke
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2011, 67 : M1291 - U1214
[4] Crystal structure of catena-poly[[[bis(1-benzyl-imidazole-κN)copper(11)]-μ-sulfato-κ2O:O′-[tetra-kis(1 -benzylimidazole-κN)copper(II)]-μ-sulfato-κ2O:O′] N,N-dimethylformamide disolvate dihydrate]
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[5] Crystal structure of dichlorido-1κCl,2κCl-(μ2-3,5-dimethyl-1H-pyrazolato-1κN2:2κN1)(3,5-dimethyl-1H-pyrazole-2κN2){μ-2-[(2-hydroxyethyl)amino-1κ2N,O]ethanolato-1:2κ2O:O}dicopper(II)
Vynohradov, Oleksandr S.
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[6] catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN2)copper(II)]-μ2-sulfato-κ2O:O′]: crystal structure and Hirshfeld surface analysis of a CuII coordination polymer
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ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2022, 78 : 433 - +
[7] Crystal structure and Hirshfeld surface analysis of bis(3-aminopyrazole-κN1)bis(3-aminopyrazole-κN2)bis(nitrato-κO)copper(II)
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ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2023, 79 : 1100 - +
[8] Tris(2-ethyl-1H-imidazole-κN3)(terephthalato-κO)zinc(II)
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Yu, Ya-Mei
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ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2009, 65 : M576 - U1005
[9] Crystal structure of the mixed-ligand copper(II) complex with S-proline-N-monacetate dianion and imidazole [Cu(Proma)(Im)]•H2O
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CRYSTALLOGRAPHY REPORTS, 2004, 49 (05) : 783 - 787
[10] Crystal structure of the mixed-ligand copper(II) complex with S-proline-N-monoacetate dianion and imidazole [Cu(Proma)(Im)] · H2O
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Crystallography Reports, 2004, 49 : 783 - 787

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