Experimental and computational studies on copper(II) Schiff base complex derived from 4-acetyl-3-methyl-1-phenyl-2-pyrazolin-5-one

被引：4

作者：

Esfahani, Maryam Hasanzadeh ^{[1
,2
]}

Fallah, Nasrin ^{[3
]}

Iranmanesh, Hasti E. ^{[3
]}

Beves, Jonathan E.

Behzad, Mahdi ^{[1
]}

机构：

[1] Semnan Univ, Fac Chem, Semnan 19111, Iran

[2] Islamic Azad Univ, Dept Chem, Sci & Res Branch, Tehran, Iran

[3] UNSW Sydney, Sch Chem, Sydney, Australia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1257卷

关键词：

DFT; Hirshfeld surface analysis; Pyrazolone; Schiff base; INTERMOLECULAR INTERACTIONS; TAUTOMERISM; DERIVATIVES; POLYMERS; LIGANDS;

D O I：

10.1016/j.molstruc.2022.132626

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：

A new tetradentate N2O2 type Schiff-base ligand (H2L) was synthesized from the condensation of 4acetyl-3-methyl-1-phenyl-2-pyrazoline-5-one with 2,2-dimethyl-1,3-propanediamine. The corresponding Cu(II) complex (CuL) was also synthesized. The ligand and the complex were characterized by FTIR and UV-Vis spectroscopy and elemental analysis. H-1-and C-13 NMR spectra of the ligand and X-ray crystal structure of the complex were obtained. The main non-covalent intermolecular interactions were studied by Hirshfeld surface analysis and finger print plots. Due to the different structural possibility including imine-one, amine-ol, and amine-one forms for H2L compound, their conformational and geometrical aspects were investigated computationally by DFT/ M06-2X-6-311 + G(d,p) methods. The computational results suggested that the amine-one is the most favorable tautomeric form.(C) 2022 Elsevier B.V. All rights reserved.

引用

页数：9

共 50 条

[41] STUDIES ON EXTRACTION OF COPPER(II) WITH 1-PHENYL-3-METHYL-4-ACYL-5-PYRAZOLONE
AKAMA, Y
SATO, K
UKAJI, M
KAWATA, T
KAJITANI, M
POLYHEDRON, 1985, 4 (01) : 59 - 63
[42] PREPARATION AND CHARACTERIZATION OF CU(II), NI(II), CO(II), FE(III) AND CR(III) COMPLEXES WITH SCHIFF-BASES DERIVED FROM 4-BENZOYL-3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE AND VARIOUS AROMATIC-AMINES
RANA, AK
SHAH, JR
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1982, 21 (02): : 177 - 180
[43] REACTIONS OF 4-(DICYANOMETHYLENE)-3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE TOWARDS AMINES AND PHENOLS
METWALLY, SAM
ELNAGGAR, GM
YOUNIS, MI
ELEMARY, TI
ELNAGDI, MH
LIEBIGS ANNALEN DER CHEMIE, 1989, (10): : 1037 - 1040
[44] REACTIONS WITH 4-BROMO-3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE - NEW FUSED PYRAZOLE DERIVATIVES
ABDELHAMID, AO
RIAD, BY
ARCHIV DER PHARMAZIE, 1987, 320 (10) : 1010 - 1014
[45] Synthesis, Characterization of Some Metal Complexes of 4-Acetylsemicarbazone-1-phenyl-3-methyl-2-pyrazolin-5-one
Patel, J. D.
Shah, P. J.
ASIAN JOURNAL OF CHEMISTRY, 2010, 22 (04) : 3069 - 3075
[46] SOME OBSERVATIONS ON THE EXTRACTION OF ZINC WITH 3-METHYL-1-PHENYL-4-TRIFLUOROACETYL-PYRAZOLIN-5-ONE
HASANY, SM
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 1984, 86 (06) : 355 - 364
[47] METAL-COMPLEXES OF 4-BENZOYLOXIME-3-METHYL-I-PHENYL-2-PYRAZOLIN-5-ONE
RANA, AK
SHAH, JR
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1981, 20 (02): : 142 - 144
[48] MICELLAR ELECTROKINETIC CHROMATOGRAPHY OF MONOSACCHARIDES DERIVATIZED WITH 1-PHENYL-3-METHYL-2-PYRAZOLIN-5-ONE
CHIESA, C
OEFNER, PJ
ZIESKE, LR
ONEILL, RA
JOURNAL OF CAPILLARY ELECTROPHORESIS, 1995, 2 (04) : 175 - 183
[49] COPPER(II), NICKEL(II), COBALT(II), MANGANESE(II), IRON(II), ZINC(II), CHROMIUM(III), OXOVANADIUM(II) AND DIOXOURANIUM(II) COMPLEXES OF 4-BENZOYLSEMICARBAZONE-1-PHENYL-3-METHYL-2-PYRAZOLIN-5-ONE
RANA, AK
SHAH, JR
JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 1986, 63 (03) : 281 - 283
[50] Selective determination of Cu(II), Pd(II), Pb(II) and Cd(II) with N-phenyl-3-methyl-4-phenyl hydrazono pyrazolin-5-one
Kumar, A
Nigam, A
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1998, 37 (09): : 845 - 847

← 1 2 3 4 5 →