1. Furoxan Derivatives of Pyrene - A DFT Study.
- Author
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Türker, Lemi
- Subjects
- *
FURAZANS , *DENSITY functional theory , *ISOMERISM , *CHEMICAL derivatives - Abstract
Furoxan-fused pyrenes and their dinitroso derivatives (obtained by furoxan ring opening) are considered for density functional treatment at the level of B3LYP/6-31G(d,p). Embedded benzofuroxan moiety in the furoxan-fused pyrene system is thought to undergo ring opening and reclosure process analogously to benzofuroxan itself. The stabilities, structural features, NICS(0) values, IR, and UV-VIS spectral aspects, etc., are investigated comparatively for these isomeric furoxan-fused pyrenes and their isomeric dinitroso derivatives. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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