Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study

[Image: see text] The variation in the singlet–triplet energy gap of diphenylcarbene (DPC) upon interaction with hydrogen (water and methanol) or halogen bond (XCF(3), X = Cl, Br, I) donors to form van der Waals (vdW) complexes is investigated in relation to the electrostatic and dispersion componen...

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Detalles Bibliográficos
Autores principales: Ghafarian Shirazi, Reza, Neese, Frank, Pantazis, Dimitrios A., Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6727382/
https://www.ncbi.nlm.nih.gov/pubmed/30938995
http://dx.doi.org/10.1021/acs.jpca.9b01051

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6727382/
https://www.ncbi.nlm.nih.gov/pubmed/30938995
http://dx.doi.org/10.1021/acs.jpca.9b01051

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