DOI: 10.1139/cjc-2021-0072

1,2-Dihydro-1,3,2-diazaborinine tautomer as an electron-pair donor in hydrogen-bonded complexes

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, H2O, HCN, NH3, HCP, and HCCH. Most complexes are stabilized by linear, traditional hydrogen bonds except for those with H2O and NH3, 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−1. Spin-spin coupling constants have been used to characterize these hydrogen-bonded complexes.