SambVca: A web application for the calculation of the buried volume of N-heterocyclic carbene ligands

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

doi:10.1002/ejic.200801160

SambVca: A web application for the calculation of the buried volume of N-heterocyclic carbene ligands

Albert Poater^*, Biagio Cosenza, Andrea Correa, Simona Giudice, Francesco Ragone, Vittorio Scarano, Luigi Cavallo

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

731 Scopus citations

Abstract

We present a free web application for the calculation of theburied volume (%VBur) of NHC ligands. The web applicationprovides a graphic and user-friendly interface to theSambVca program, developed for the calculation of %VBurvalues not only of NHC ligands but also of other classic orga-nometallic ligands such as, for example, phosphanes and cy-clopentadienyl-based ligands. To provide a reliable procedure for the calculation of %VBur values we tested our ap-proach in the interpretation of the binding energies of NHCligands in Cp*Ru (NHC)Cl complexes in terms of steric andelectronic parameters.

Original language	English (US)
Pages (from-to)	1759-1766
Number of pages	8
Journal	European Journal of Inorganic Chemistry
Issue number	13 SPEC. ISS.
DOIs	https://doi.org/10.1002/ejic.200801160
State	Published - May 2009
Externally published	Yes

Keywords

Buriedvolumes
Carbene ligands
Density functional calculations
Homogeneous catalysis
Ligand effects
N-Heterocyclic carbenes
Steric hindrance

ASJC Scopus subject areas

Inorganic Chemistry

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10.1002/ejic.200801160

Cite this

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title = "SambVca: A web application for the calculation of the buried volume of N-heterocyclic carbene ligands",

abstract = "We present a free web application for the calculation of theburied volume (%VBur) of NHC ligands. The web applicationprovides a graphic and user-friendly interface to theSambVca program, developed for the calculation of %VBurvalues not only of NHC ligands but also of other classic orga-nometallic ligands such as, for example, phosphanes and cy-clopentadienyl-based ligands. To provide a reliable procedure for the calculation of %VBur values we tested our ap-proach in the interpretation of the binding energies of NHCligands in Cp*Ru (NHC)Cl complexes in terms of steric andelectronic parameters.",

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T2 - A web application for the calculation of the buried volume of N-heterocyclic carbene ligands

AU - Poater, Albert

AU - Cosenza, Biagio

AU - Correa, Andrea

AU - Giudice, Simona

AU - Ragone, Francesco

AU - Scarano, Vittorio

AU - Cavallo, Luigi

PY - 2009/5

Y1 - 2009/5

N2 - We present a free web application for the calculation of theburied volume (%VBur) of NHC ligands. The web applicationprovides a graphic and user-friendly interface to theSambVca program, developed for the calculation of %VBurvalues not only of NHC ligands but also of other classic orga-nometallic ligands such as, for example, phosphanes and cy-clopentadienyl-based ligands. To provide a reliable procedure for the calculation of %VBur values we tested our ap-proach in the interpretation of the binding energies of NHCligands in Cp*Ru (NHC)Cl complexes in terms of steric andelectronic parameters.

AB - We present a free web application for the calculation of theburied volume (%VBur) of NHC ligands. The web applicationprovides a graphic and user-friendly interface to theSambVca program, developed for the calculation of %VBurvalues not only of NHC ligands but also of other classic orga-nometallic ligands such as, for example, phosphanes and cy-clopentadienyl-based ligands. To provide a reliable procedure for the calculation of %VBur values we tested our ap-proach in the interpretation of the binding energies of NHCligands in Cp*Ru (NHC)Cl complexes in terms of steric andelectronic parameters.

KW - Buriedvolumes

KW - Carbene ligands

KW - Density functional calculations

KW - Homogeneous catalysis

KW - Ligand effects

KW - N-Heterocyclic carbenes

KW - Steric hindrance

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DO - 10.1002/ejic.200801160

M3 - Article

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SN - 1434-1948

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EP - 1766

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

IS - 13 SPEC. ISS.

ER -

SambVca: A web application for the calculation of the buried volume of N-heterocyclic carbene ligands

Abstract

Keywords

ASJC Scopus subject areas

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