Study of the histamine copper(II) chloride complex catalytic activity

Belfilali, I.; Louhibi, Samira; Mahboub, Radia; Touzani, Rachid; Kadiri, Sghir El; Roisnel, Thierry

doi:10.1007/s11164-013-1314-x

Cited by 16 publications

(12 citation statements)

References 54 publications

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“…This strong deformation energy corresponds to the more stable state of the complex. So, we suggest that the Cu(Hist)Cl 2 crystal complex adopts a similar configuration (molecular orbital and geometry) to give high oxidation result in the catalytic activity [19]. Therefore, we conclude that the conformation structure with minimum energy has maximum hardness value.…”

Section: International Letters Of Chemistry Physics and Astronomy Vomentioning

confidence: 72%

“…In the earliest work, we have reported the synthesis and X-ray crystal structure analysis of the Cu(Hist)Cl 2 complex [19]. X-ray results indicate that the copper atom adopts a pseudooctahedral geometry.…”

Section: Introductionmentioning

confidence: 99%

“…So, we illustrate these results by following examples. Someone adopt transconfigurations like as C (3) (Table 2b, entries 18,19). By calculations, the dihedrals tend to be trans and gauche conformations.…”

mentioning

confidence: 99%

“…The crystal compound has N(8)-Cu-N(1) 92.57° and Cl(1)-Cu-Cl(2) 88.81°. So, the Cu(II) ion bridges with N and Cl atoms in the axial conformation (N-Cu-N and Cl-C-Cl angles near 90º ) (Table 2a, entries [10][11][12][13][14][15][16][17][18][19][20][21][22][23].…”

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confidence: 99%

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Molecular and Semi-Empirical Mechanic Studies of Copper-Histamine Chloride Complex

Mahboub

Louhibi

2016

ILCPA

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Abstract. In the present work, we describe and characterized the molecular structure and molecular orbital of Cu(His)Cl 2 by two methods: molecular mechanic and semi-empirical PM3 simulations. First, we determine the geometry structural properties of the Cu(Hist)Cl 2 complex by molecular mechanic method. Then we compare the calculations method with the experimental data of Cu(His)Cl 2 crystal complex. We find that the optimized parameters obtained by MM method are in good agreement with those observed experimentally. After, we evaluate the quantum chemical parameters using PM3 simulations and we discuss the chemical reactivity of Cu(II) ion and the stability of Cu(His)Cl 2 molecule. We obtain a large gap with PM3 method. We evaluate the electrophilicity index of the complex. We also calculate the deformation energy. We deduce from quantum calculations that Cu(Hist)Cl 2 molecule has high chemical reactivity and is more stable. Finally, we calculate the relative and average errors to estimate the quality of each method. We show that average errors vary as follow: for bonds are 7.833 and 2.692 %, and for angles are 7.755 and 5.309 % using MM+ and PM3 respectively. We conclude that both molecular mechanic and semi-empirical calculations agree very well with the experimental data.

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Section: International Letters Of Chemistry Physics and Astronomy Vomentioning

confidence: 72%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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confidence: 99%

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Molecular and Semi-Empirical Mechanic Studies of Copper-Histamine Chloride Complex

Mahboub

Louhibi

2016

ILCPA

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“…, Cland NO 3 -, n = 1, 0, 2 and 5 respectively) and ligand L1 is pooled with 3,5-DTBC to catalyze its oxidation [30]. Also, experiments of the rate dependence on substrate concentration in the absence of catalyst were performed at the same concentration conditions.…”

Section: -mentioning

confidence: 99%