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      https://www.ias.ac.in/article/fulltext/jcsc/124/01/0193-0202

    • Keywords

       

      Weak intermolecular interactions; adamantane-benzene clusters; C-H$\ldots \pi$ interaction; atoms in molecules.

    • Abstract

       

      In this investigation, a systematic attempt has been made to understand the interaction between adamantane and benzene using both ab initio and density functional theory methods. C-H$\ldots \pi$ type of interaction between C-H groups of adamantane and 𝜋 cloud of benzene is found as the important attraction for complex formation. The study also reveals that the methylene (-CH2) and methine (-CH) groups of adamantane interact with benzene resulting in different geometrical structures. And it is found that the former complex is stronger than the later. The diamondoid structure of adamantane enables it to interact with a maximum of four benzene molecules, each one along the four faces. The stability of the complex increases with increase in the number of benzene molecules. The energy decomposition analysis of adamantane-benzene complexes using DMA approach shows that the origin of the stability primarily arises from the dispersive interaction. The theory of atoms in molecules (AIM) supports the existence of weak interaction between the two systems. The electrostatic topography features provide clues for the mode of interaction of adamantane with benzene.

    • Author Affiliations

       

      R Mahesh Kumar1 M Elango1 R Parthasarathi1 Dolly Vijay1 V Subramanian1

      1. Chemical Laboratory, Central Leather Research Institute, Council of Scientific and Industrial Research, Adyar, Chennai 600 020, India
    • Dates

       
  • Journal of Chemical Sciences | News

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