Aromaticity is one of the fundamental concepts in chemistry and generally brings additional thermodynamic stability to a compound. On the other hand, boron radicals have attracted increasing interest from both theoretical and experimental chemists due to their various applications. Here, we carry out density functional theory (DFT) calculations to explore the relationship between the (anti)aromaticity and stability of boron-centered radicals.

The water-mediated neutral hydrolysis mechanism of carbonyl sulfide (OCS) has been re-examined using the hybrid supramolecule/continuum models with n = 2–8 explicit water cluster at the level of MP2(fc)(CPCM)/6-311++G(d,p)//MP2(fc)(CPCM) /6-31+G(d). Present calculations indicate that the potential energy surface in water solution is different from the one in the gas-phase, and only stepwise mechanism is observed in aqueous solution, i.e., monothiocarbonic acid (H2CO2S) is formed via monothiocarbonate (OCSOH–, MTC) and its counterion, protonated water cluster, (H2O)nH3O+.

We have made an extensive theoretical exploration of gas-phase N-alkylamino cation affinities (NAAMCA), including amino cation affinities (AMCA) and N-dimethylamino cation affinities (NDMAMCA), of neutral main-group element hydrides of groups 15–17 and periods 2–4 in the periodic table by using the G2(+)M method. Some similarities and differences are found between NAAMCA and the corresponding alkyl cation affinities (ACA) of HnX.