title: Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis.
abstract: 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.
authors.affiliation: Departamento de Química, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-900, Brazil, junqueira.georgia@gmail.com.
authors.forename: Georgia M A
authors.initials: GM
authors.lastname: Junqueira
authors.forename: Hélio F
authors.initials: HF
authors.lastname: Dos Santos
mesh_terms: D000465:Algorithms; D001554:Benzene / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D009010:Monte Carlo Method; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D005740:Gases; D012997:Solvents; D014867:Water; D001554:Benzene