USE OF THE EXPERIMENTAL ELECTROSTATIC POTENTIAL TO PREDICT THE COMPLEXATION OF METALLIC ATOMS - THE CASE OF BIPYRIMIDINE LIGANDS

被引：29

作者：

GHERMANI, NE

BOUHMAIDA, N

LECOMTE, C

PAPET, AL

MARSURA, A

机构：

[1] UNIV NANCY 1,FAC SCI,MINERAL CRISTALLOG & PHYS INFRAROUGE LAB,CNRS,URA 809,F-54506 VANDOEUVRE NANCY,FRANCE

[2] UNIV NANCY 1,FAC SCI PHARMACEUT & BIOL,GEVSM,EA DRED 1123,F-54001 NANCY,FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 25期

关键词：

D O I：

10.1021/j100076a009

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：

The electron density distribution of 2,2'-dimethyl-6,6'-diphenyl-4,4'-bipyrimidine was determined from high-resolution low-temperature X-ray diffraction data. The electron density multipolar parameters were used to calculate the electrostatic potential around a molecule removed from the crystal lattice. As expected, electronegative regions were found at the vicinity of nitrogen atoms which are expected to participate in a metal complexation. It is confirmed by mapping out the electrostatic potential of the molecule in its model s-cis conformation.

引用

页码：6287 / 6292

页数：6

共 9 条

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