Initial Studies of the Effects of Halogenated Dispersions on the Amount of NICS of Rings for C۸H۱۲XNO۲
Publish place: International Journal of New Chemistry، Vol: 4، Issue: 1
Publish Year: 1396
نوع سند: مقاله ژورنالی
زبان: English
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JR_IJNC-4-1_001
تاریخ نمایه سازی: 11 شهریور 1402
Abstract:
In this research at the first complex and its halogenated derivatives were optimized. NBO calculations and NMR for the complexes were carried out at the B۳LYP/۶-۳۱G*quantum chemistry level. In the ۱- (۴-fluorophenyl) -۲, ۳-dihydro-۱ H-naphto- [۱, ۲-e] [۱, ۳] oxazine-۳-n, there are ۴ rings, respectively, rings from the side attached to the halogen They are named C, B, A, and D. Calculations and studies show that the amount of aromatics in the halogen-ring A in all cases has the highest number. In the B loop, the predicted aromatize level is zero, and in the ring C and D, relative to the A loop, the aromaticity increase is as follows: A > D> C In the next stage of the study, with the replacement of the halogen ring A from F to I, this process was researched. In ring A, when halogens were changed, the increase in aromaticity in halogenated compounds was as follows: F> Cl> Br> I. The data in tables and graphs and shapes were compared and discussed.
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Authors
Neda Niakan
Department of Chemistry, College of chemistry, Pishva Branch, Islamic Azad University, Tehran, Iran.
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