Ninković D B, Vojislavljević-Vasilev D Z, Medaković V B, Hall M B, Brothers E N, Zarić S D
Innovation Center of Department of Chemistry, Studentski trg 12-16, 11000 Belgrade, Serbia and Department of Chemistry, Texas A&M University at Qatar, P. O. Box 23874, Doha, Qatar.
Innovation Center of Department of Chemistry, Studentski trg 12-16, 11000 Belgrade, Serbia.
Phys Chem Chem Phys. 2016 Sep 21;18(37):25791-25795. doi: 10.1039/c6cp03734h.
Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations. Calculated at the very accurate CCSD(T)/CBS level of theory, the cyclohexane-benzene interaction energy is -3.27 kcal mol, which is significantly stronger than the interaction in the benzene dimer (-2.84 kcal mol) indicating the importance of aliphatic-aromatic interactions.
通过剑桥结构数据库中的晶体结构以及从头算计算研究了环己烷与苯之间的堆积相互作用。在非常精确的CCSD(T)/CBS理论水平下计算得出，环己烷 - 苯的相互作用能为 -3.27千卡/摩尔，这明显强于苯二聚体中的相互作用（-2.84千卡/摩尔），表明脂肪族 - 芳香族相互作用的重要性。
