Initial Studies of the Effects of Halogenated Dispersions on the Amount of NICS of Rings for C۸H۱۲XNO۲

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.

کلیدواژه ها:

halogenated derivatives ، NICS ، ۴-fluorophenyl