Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study

Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study

This study explains the vibration and interaction of p-xylene and effect of three elements (fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of four, compounds p-xylene (PX); 3,6-diflouro-p-xylene (DFPX); 3,6-dichloro-p-xylene (DCPX) and 3,6-dibromo-p-xylene...

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Bibliographic Details
Main Authors: Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, Joseph O. Odey, Emmanuel I. Ubana, Moses M. Edim, Fidelis Timothy Tizhe, John A. Agwupuye, Patrick M. Utsu
Format: Article
Language:English
Published: Elsevier 2020-12-01
Series:Heliyon
Subjects:
DFT
NBO
Frequency
Spectroscopy
PX
DFPX
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844020326268

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http://www.sciencedirect.com/science/article/pii/S2405844020326268

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