NDLI: The role of C–H...π interaction in the stabilization of benzene and adamantane clusters$^{#}$

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The role of C–H...π interaction in the stabilization of benzene and adamantane clusters$^{#}$

Content Provider	Springer Nature Link
Author	KUMAR, R MAHESH VIJAY, DOLLY
Copyright Year	2012
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...π 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 (-CH$_{2}$) 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. Graphical Abstract Various possible modes of interaction between adamantane and benzene have been studied using ab intio and density functional theory based methods. It is found that adamantane can interact with four benzene rings through C–H…π interactions.
Starting Page	193
Ending Page	202
Page Count	10
File Format	PDF
ISSN	09743626
Journal	Journal of Chemical Sciences
Volume Number	124
Issue Number	1
e-ISSN	09737103
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-03-21
Publisher Institution	Indian Academy of Sciences
Publisher Place	India
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Weak intermolecular interactions adamantane-benzene clusters C–H...π interaction atoms in molecules Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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