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

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

doi:10.1002/ejic.200801160

Cited by 798 publications

(634 citation statements)

References 75 publications

Supporting

Mentioning

609

Contrasting

Unclassified

Order By: Relevance

“…This might be due to the slightly higher steric hindrance of the latter compared to the mesityl derivatives. 298 Finally, when using the even more hindered SIPr ligand, decomposition of the gold and palladium salts was observed, even when the reaction was carried out at low temperature (0℃). This degradation of the starting salts to metallic Au and Pd impeded the isolation of the desired complexes.…”

Section: Transmetallation From Cu(i) To Au(i) and Pd(ii)mentioning

confidence: 99%

Polymer precursors from catalytic reactions of natural oils

et al. 2012

View full text Add to dashboard Cite

Dimethyl 1,19-nonadecanedioate is produced from the methoxycarbonylation of commercial olive, rapeseed or sunflower oils in the presence of a catalyst derived from [Pd 2 (dba) 3 ], bis(ditertiarybutylphosphinomethyl)benzene (BDTBPMB) and methanesulphonic acid (MSA). The diester is then hydrogenated to 1,19-nonadecanediol using Ru/1,1,1-tris-(diphenylphosphinemethyl)ethane (triphos). 1,19-Nonadecadienoic acid is hydrogenated to short chain oligoesters, which can themselves be hydrogenated to 1,19-nonadecanol by hydrogenation in the presence of water.

show abstract

Section: Transmetallation From Cu(i) To Au(i) and Pd(ii)mentioning

confidence: 99%

Polymer precursors from catalytic reactions of natural oils

et al. 2012

View full text Add to dashboard Cite

show abstract

“…77,78 By using SambVca (version 2), it is possible to analyse and visualise the first coordination sphere around the metal where the catalysis takes place. [79][80][81] The quadrants around gold in the IMe and IPr complexes were plotted as steric contour maps (Figure 4).…”

Section: Digold Catalysismentioning

confidence: 99%

The preference for dual-gold(i) catalysis in the hydro(alkoxylation vs. phenoxylation) of alkynes

et al. 2017

Self Cite

View full text Add to dashboard Cite

This version is available at https://strathprints.strath.ac.uk/61289/ Strathprints is designed to allow users to access the research output of the University of Strathclyde. Unless otherwise explicitly stated on the manuscript, Copyright © and Moral Rights for the papers on this site are retained by the individual authors and/or other copyright owners. Please check the manuscript for details of any other licences that may have been applied. You may not engage in further distribution of the material for any profitmaking activities or any commercial gain. You may freely distribute both the url (https://strathprints.strath.ac.uk/) and the content of this paper for research or private study, educational, or not-for-profit purposes without prior permission or charge.Any correspondence concerning this service should be sent to the Strathprints administrator: strathprints@strath.ac.ukThe Strathprints institutional repository (https://strathprints.strath.ac.uk) is a digital archive of University of Strathclyde research outputs. It has been developed to disseminate open access research outputs, expose data about those outputs, and enable the management and persistent access to Strathclyde's intellectual output. Herein we study the hydroalkoxylation and hydrophenoxylation of alkynes using density functional theory calculations, and compare two possible mechanisms that have been proposed previously on the basis of theoretical and experimental studies, which unravel different preferences because of both the nature of the alkyne and alcohol, as well as the non-innocent role of the counter-anion of the dual gold based catalyst. Entropy is found to have a significant effect, rendering the nucleophilic attack of the monoaurated intermediate [Au(L)(η 2 -alkyne)] + difficult both kinetically and thermodynamically; this mechanism cannot easily form only the trans-alkene product that is observed experimentally. Instead, reaction via a dual gold catalysed mechanism presents much lower barriers. In addition, for the sake of direct comparison with recent results by Belanzoni, Zuccaccia, oversimplification of the Nheterocyclic carbene (NHC) ligand in the calculations might decrease the enthalpy barrier and lead to results that are not directly applicable to experiment. Moreover, the alkylic or arylic nature of the alkyne and/or alcohol is also tested. ORGANIC & BIOMOLECULAR CHEMISTRY ARTICLE

show abstract

“…%VBur Calculations: The buried volume calculations were performed with the SambVca package developed by Cavallo et al [59]. The radius of the sphere around the origin placed 2 Å below the metal center was set to 3.5 Å, while for the atoms we adopted the Bondi radii scaled by 1.17, and a mesh of 0.1 Å was used to scan the sphere for buried voxels.…”

Section: Computational Detailsmentioning

confidence: 99%

In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co

et al. 2017

Self Cite

View full text Add to dashboard Cite

Density functional theory (DFT) calculations have been used to investigate the behavior of different transition metals from Groups 8 (Fe and Ru) and 9 (Co and Rh) in an already well-known catalytic mechanism, which is based on an Ru(SIMes)(PPh 3 )Cl 2 =CH(Ph) complex. As expected, Ru has proven to perform better than their Fe, Co, and Rh counterparts. Even though the topographic steric maps analysis shows no difference in sterical hindrance for any of the metal centers, geometrically, the Fe-based species show a high rigidity with shorter and stronger bonds confirmed by Mayer Bond Orders. The systems bearing Co as a metallic center might present a reactivity that is, surprisingly, too high according to conceptual DFT, which would consequently be a drawback for the formation of the fundamental species of the reaction pathway: the metallacycle intermediate.

show abstract

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

Cited by 798 publications

References 75 publications

Polymer precursors from catalytic reactions of natural oils

Polymer precursors from catalytic reactions of natural oils

The preference for dual-gold(i) catalysis in the hydro(alkoxylation vs. phenoxylation) of alkynes

In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co

Contact Info

Product

Resources

About