Reactivity properties of the HOSO and HSO isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study.

Context: The rationalization of acid rain formation steps is fundamental for mitigating its effects. It is believed the hydroxysulfinyl radical is an intermediate species for the production of atmospheric sulfuric acid. Two stable configurations HOSO and HSO have been reported for such a radical in the gas phase.

Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives.

In this paper we study the role played by substituent effects on reactivity and NLO properties of ortho-, meta- and para- dicarba-closo-dodecarborane derivatives at B3LYP/6-31G(d,p) level of theory. In addition correlations with Hammett parameters of the substituents were established. In accordance with obtained results the reactivity properties of derivatives have not been significantly influenced by the isomer type, however the replaced para isomers were the most sensitive to NLO calculations.

Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis.

Nucleus-independent chemical shift (NICS) quantities for benzene-benzene and benzene-water species were obtained and are discussed in gas phase and in solution. Besides standard polarizable continuum model (PCM) calculations, sequential Monte Carlo/quantum mechanics (S-MC/QM) were also performed. Benzene was shown to be slightly more aromatic in condensate phase when we considered the average solvent configuration (ASEC) approach with explicit molecules.