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Samb V ca: 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 the buried volume (% VBur) of NHC ligands. The web application provides a graphic and user‐friendly interface to the Samb V ca program, developed for the calculation of % VBur 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 % VBur 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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Cites
Steric effects of phosphorus ligands in organometallic chemistry and homogeneous catalysis
Tolman, C. A. (1977) · Chemical Reviews · doi:10.1021/cr60307a002 · Cited by 4,824
Cited by
Open Babel: An open chemical toolbox
O'Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T., & Hutchison, G. R. (2011) · Journal of Cheminformatics · doi:10.1186/1758-2946-3-33 · Cited by 10,939
Towards the online computer-aided design of catalytic pockets
Falivene, L., Cao, Z., Petta, A., Serra, L., Poater, A., Oliva, R., Scarano, V., & Cavallo, L. (2019) · Nature Chemistry · doi:10.1038/s41557-019-0319-5 · Cited by 1,290
Self-citationThe Measure of All Rings—N‐Heterocyclic Carbenes
Dröge, T., & Glorius, F. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.201001865 · Cited by 1,240
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
Falivene, L., Credendino, R., Poater, A., Petta, A., Serra, L., Oliva, R., Scarano, V., & Cavallo, L. (2016) · Organometallics · doi:10.1021/acs.organomet.6b00371 · Cited by 907
Self-citationCao, Z., Kim, D., Hong, D., Yu, Y., Xu, J., Lin, S., Wen, X., Nichols, E. M., Jeong, K., Reimer, J. A., et al. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b02878 · Cited by 428
Metadata
- Authors
- Poater, A., Cosenza, B., Correa, A., Giudice, S., Ragone, F., Scarano, V., & Cavallo, L.
- Venue
- European Journal of Inorganic Chemistry
- Publisher
- Wiley
- Published
- 2009-04-15
- Volume
- 2009
- Issue
- 13
- Pages
- 1759-1766
- ISSN
- 1099-0682 (ISSN-L)
- 1434-1948
- OpenAlex
- W2095069219
- Cited by
- 860
- References
- 1
- FWCI
- 20.91
- Type
- journal article
- Language
- en
- Open access
- closed
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- Poater, A., Cosenza, B., Correa, A., Giudice, S., Ragone, F., Scarano, V., & Cavallo, L. (2009). Samb V ca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands. European Journal of Inorganic Chemistry. https://doi.org/10.1002/ejic.200801160
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