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Paper Information

Journal:   JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY   SUMMER 2017 , Volume 14 , Number 2; Page(s) 127 To 131.
 
Paper: 

A theoretical study on halogen-π interactions: X-C2-Y… C8H8 complexes

 
 
Author(s):  KARIMI P.*
 
* Department of Chemistry, Faculty of Science, University of Zabol, Zabol, Iran
 
Abstract: 
M06-2X functional was employed to study halogen-π interactions in X-C2-Y… C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono-or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calculated using atoms in molecules (AIM) method to connect properties of bond, ring, and cage critical points (BCPs, RCPs, and CCPs) to binding energies of the mentioned complexes. Size of halogen atoms has a role on strength of halogen-π interactions. Decrease of electronic charge density values at BCPs and CCPs of the complexes and increase of alteration of these values at RCPs is relatively consistent with increase of binding energies. Electron-withdrawing nature of Br atom leads to inverse charge transfer in some complexes. Description of halogen-π interactions on an anti-aromatic ring help to design new molecular systems with unique properties for crystal engineering.
 
Keyword(s): M06-2X,halogen-π,,cyclooctatetraene,charge transfer,AIM
 
 
References: 
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Click to Cite.
APA: Copy

KARIMI, P. (2017). A theoretical study on halogen-π interactions: X-C2-Y… C8H8 complexes. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 14(2), 127-131. https://www.sid.ir/en/journal/ViewPaper.aspx?id=663492



Vancouver: Copy

KARIMI P.. A theoretical study on halogen-π interactions: X-C2-Y… C8H8 complexes. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY. 2017 [cited 2021May11];14(2):127-131. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=663492



IEEE: Copy

KARIMI, P., 2017. A theoretical study on halogen-π interactions: X-C2-Y… C8H8 complexes. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, [online] 14(2), pp.127-131. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=663492.



 
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