Journal
JOURNAL OF MOLECULAR MODELING
Volume 21, Issue 12, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-015-2869-9
Keywords
Density functional theory; Halogenated dithienylethenes; Structure-property relationship; Type I dyotropic rearrangement
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Funding
- Higher Education Commission (HEC) of Pakistan [2469, 2981, 3013]
- COMSATS Institute of Information Technology
- University of the Punjab
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Type I dyotropic rearrangement reactions of halogen and methyl substituents at the bridgehead position of diarylethenes and dihydroarylethenes have been studied through density functional theory at B3LYP/6-31+G(d) level. The calculations have been performed to explore the dyotropic rearrangement as a possible factor for the elusive nature of halogenated dithienylethenes (closed). The dyotropic rearrangement process in closed dithienylethenes is then compared with the dihydro analogues. Moreover, the effect of hetero atom and conjugation is also explored through quantum mechanical calculations.
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