Junqueira Georgia M A, Dos Santos Hélio F
Departamento de Química, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-900, Brazil,
J Mol Model. 2014 Mar;20(3):2152. doi: 10.1007/s00894-014-2152-5. Epub 2014 Feb 25.
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.
获得了苯-苯和苯-水物种的非核独立化学位移（NICS）量，并在气相和溶液中进行了讨论。除了标准的极化连续介质模型（PCM）计算外，还进行了顺序蒙特卡罗/量子力学（S-MC/QM）计算。当我们使用含显式分子的平均溶剂构型（ASEC）方法时，苯在凝聚相中显示出稍高的芳香性。
