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Título: | 1,2-dihydro-1,3,2-diazaborinine tautomer as an electron-pair donor in hydrogen-bonded complexes |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Del Bene, Janet E. | Fecha de publicación: | 2021 | Editor: | NRC Research Press | Citación: | Canadian Journal of Chemistry 99: 950-955 (2021) | Resumen: | Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to investigate 1,2-dihydro-1,3,2-diazaborinine:HX complexes for HX = H, HF, HCl, H O, HCN, NH, HCP, and HCCH. Most complexes are stabilized by linear, traditional hydrogen bonds except for those with H O and NH, which have bridging structures and nonlinear hydrogen bonds. H-atom transfer from N to B can occur in complexes with HF and HCl, with formation of a traditional F–H···N bond and a proton-shared Cl···H···N bond. The binding energies of the uncharged complexes range from 25 to 88 kJ mol . Spin-spin coupling constants have been used to characterize these hydrogen-bonded complexes. | Versión del editor: | http://dx.doi.org/10.1139/cjc-2021-0072 | URI: | http://hdl.handle.net/10261/261206 | DOI: | 10.1139/cjc-2021-0072 | Identificadores: | doi: 10.1139/cjc-2021-0072 issn: 0008-4042 |
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