A conceptual DFT study of hydrazino peptides:: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

被引：53

作者：

Morell, Christophe ^{[2
]}

Hocquet, Alexandre ^{[1
]}

Grand, Andre ^{[2
]}

Jamart-Gregoire, Brigitte ^{[1
]}

机构：

[1] CNRS, LCPM, INPL, UMR 7568, F-54001 Nancy, France

[2] LCIB, DRFM, CEA, FRE2600, F-38054 Grenoble, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 849卷 / 1-3期

关键词：

hydrazine; amide; carbamate; conceptual DFT; nucleophilicity; dual descriptor;

D O I：

10.1016/j.theochem.2007.10.014

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：

Hydrazinopeptides are pseudopeptide molecules containing a N-N bond. To understand the compared reactivity as a nucleophile of the two nitrogen atoms included in this moiety with respect to the surrounding rest of the molecule, a conceptual DFT study is carried on with the analysis of the dual descriptor Delta f(r) in a series of molecules, at the B3LYP/6-31G(d,p) level. The dual descriptor is a tool based on the Principle of Maximal Hardness within the framework of conceptual DFT which characterises the nucleophilic and electrophilic areas within a molecule. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：46 / 51

页数：6

共 2 条

[1] Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach
Jorge Ignacio Martínez-Araya
Journal of Molecular Modeling, 2012, 18 : 4299 - 4307
[2] Revisiting caffeate's capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor-a conceptual DFT approach
Martinez-Araya, Jorge Ignacio
JOURNAL OF MOLECULAR MODELING, 2012, 18 (09) : 4299 - 4307

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