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Vol. 33 No. 2 (2021): Vol 33 Issue 2

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ab initio Study on the π-π Stacking and Halogen Interaction in Chlorobenzene Systems in Comparison to Chloro Substituted Ethenes

https://doi.org/10.14233/ajchem.2021.23006
Shruti Sharma
Department of Applied Sciences, Gauhati University, Guwahati-781014, India
Benzir Ahmed
Department of Applied Sciences, Gauhati University, Guwahati-781014, India
Madhab Upadhyaya
Department of Chemistry, Chaiduar College, Gohpur-784168, India
Mrinal Jyoti Bezbaruah
Department of Applied Sciences, Gauhati University, Guwahati-781014, India
Ibrahim Ali
Department of Applied Sciences, Gauhati University, Guwahati-781014, India
Bipul Bezbaruah
Department of Applied Sciences, Gauhati University, Guwahati-781014, India

Corresponding Author(s) : Bipul Bezbaruah

bipulbezbaruah@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 2 (2021): Vol 33 Issue 2

Abstract

This study emphasizes on the π-π stacking and halogen interaction among chlorobenzene in comparison to the interactions in chloro substituted ethene systems. Studies of the stacked chlorobenzene systems, reveal that the π-π stacking interactions energy of the staggered conformation (dihedral angle 120º) gives much more stable stacked model than that of others. We have also studied the variation of π-π stacking interaction in chloro substituted ethene systems (monochloroethene, dichloroethene, trichloroethene and tetrachloroethene) to compare the change in interaction energy values. Among all the chloro substituted ethene systems, stacked tetrachloroethene monomer gives more stable conformation with more negative interaction energy value.

Keywords

Stacking and halogen interaction Substituted chlorobenzene Dihedral angle
Sharma, S., Ahmed, B., Upadhyaya, M., Jyoti Bezbaruah, M., Ali, I., & Bezbaruah, B. (2021). ab initio Study on the π-π Stacking and Halogen Interaction in Chlorobenzene Systems in Comparison to Chloro Substituted Ethenes. Asian Journal of Chemistry, 33(2), 338–344. https://doi.org/10.14233/ajchem.2021.23006
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