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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| 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 |