Samb V ca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands | Zendy

Poater Albert | Zendy; Cosenza Biagio | Zendy; Correa Andrea | Zendy; Giudice Simona | Zendy; Ragone Francesco | Zendy; Scarano Vittorio | Zendy; Cavallo Luigi | Zendy

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Samb V ca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands

Author(s) -

Poater Albert,

Cosenza Biagio,

Correa Andrea,

Giudice Simona,

Ragone Francesco,

Scarano Vittorio,

Cavallo Luigi

Publication year - 2009

Publication title -

european journal of inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.667

H-Index - 136

eISSN - 1099-0682

pISSN - 1434-1948

DOI - 10.1002/ejic.200801160

Subject(s) - chemistry , carbene , cyclopentadienyl complex , steric effects , volume (thermodynamics) , organometallic chemistry , computational chemistry , stereochemistry , combinatorial chemistry , crystallography , organic chemistry , thermodynamics , catalysis , crystal structure , physics

Abstract 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 Samb V ca 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.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

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