SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

被引：727

作者：

Poater, Albert ^{[1
]}

Cosenza, Biagio ^{[2
]}

Correa, Andrea ^{[1
]}

Giudice, Simona ^{[1
]}

Ragone, Francesco ^{[1
]}

Scarano, Vittorio ^{[2
]}

Cavallo, Luigi ^{[1
]}

机构：

[1] Univ Salerno, Dept Chem, I-84084 Fisciano, Italy

[2] Univ Salerno, Dipartimento Informat & Applicaz, I-84084 Fisciano, Italy

来源：

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY | 2009年 / 13期

关键词：

Density functional calculations; Homogeneous catalysis; N-Heterocyclic carbenes; Carbene ligands; Buried volumes; Ligand effects; Steric hindrance; MOLECULAR MECHANICS MODEL; PALLADIUM/IMIDAZOLIUM SALT SYSTEMS; OLEFIN METATHESIS CATALYSTS; SOLID ANGLES; PHOSPHINE-LIGANDS; NHC LIGANDS; STEREOELECTRONIC PARAMETERS; ORGANOMETALLIC CHEMISTRY; ELECTRONIC PARAMETERS; QUANTITATIVE-ANALYSIS;

D O I：

10.1002/ejic.200801160

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We present a free web application for the calculation of the buried volume (% V-Bur) of NHC ligands. The web application provides a graphic and user-friendly interface to the SambVca program, developed for the calculation of % V-Bur values not only of NHC ligands but also of other classic organometallic ligands such as, for example, phosphanes and cyclopentadienyl-based ligands. To provide a reliable procedure for the calculation of % V-Bur values we tested our approach in the interpretation of the binding energies of NHC ligands in Cp*Ru(NHC)Cl complexes in terms of steric and electronic parameters. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

引用

页码：1759 / 1766

页数：8

共 77 条

[1] When and how do diaminocarbenes dimerize? [J].