Conformational Influence on Deprotonation of Bis(methoxycarbimido)amine Ligand

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Title:Conformational Influence on Deprotonation of Bis(methoxycarbimido)amine Ligand
Creators:
Brudíková, Kateřina
Breza, Martin
Májek, Pavel
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 70, 3, pp. 313-326
Uncontrolled Keywords:<i>Ab initio</i> calculations, <i>N</i>-Ligands, Topological analysis of electron density, MP2 geometry optimization, Bis(methoxycarbimido)amine, Copper complexes, Imidates

Abstract

Using MP2 treatment, the optimal geometries and corresponding electronic structures of [HN=C(OCH<sub>3</sub>)-N-C(OCH<sub>3</sub>)=NH]<sup>-</sup> (mici<sup>-</sup>), HN=C(OCH<sub>3</sub>)-NH-C(OCH<sub>3</sub>)=NH (Hmici), [Cu(mici)]<sub>2</sub> and [Cu(Hmici)<sub>2</sub>]<sup>2+</sup> were investigated. In agreement with experimental data, the preferred conformation of our systems depends on the ligand: mici<sup>-</sup> prefers the methoxy groups oriented to the central N atom whereas Hmici prefers the opposite orientations. The shielding by the methoxy groups is the main reason for the preferred site of deprotonation. The deprotonation of the [Cu(Hmici)<sub>2</sub>]<sup>2+</sup> complex is more probable than that of the free Hmici ligand. Due to preferred conformation of this complex, the deprotonation proceeds by cleavage of the central N-H bond. <p>

Title:Conformational Influence on Deprotonation of Bis(methoxycarbimido)amine Ligand
Creators:
Brudíková, Kateřina
Breza, Martin
Májek, Pavel
Uncontrolled Keywords:<i>Ab initio</i> calculations, <i>N</i>-Ligands, Topological analysis of electron density, MP2 geometry optimization, Bis(methoxycarbimido)amine, Copper complexes, Imidates
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:70
Number:3
Page Range:pp. 313-326
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20050313UNSPECIFIED
ID Code:2361
Item Type:Article
Deposited On:06 Feb 2009 17:18
Last Modified:06 Feb 2009 16:18

Citation

Brudíková, Kateřina; Breza, Martin; Májek, Pavel (2005) Conformational Influence on Deprotonation of Bis(methoxycarbimido)amine Ligand. Collection of Czechoslovak Chemical Communications, 70 (3). pp. 313-326. ISSN 0010-0765

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