On the Cryptoannulenic Behavior of Certain Corannulenes

Türker, Lemi

doi:10.1080/10406639608048347

Cited by 10 publications

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“…On the other hand, atomic contributions to E c values that is E c /n shown in Figure indicate that the series of polynitrogens of present concern (n:6–12) exhibit a cryptoannulenic effect . From the Figure, it is evident that structures having 6 and 10 nitrogen atoms (n:6 and n:10) possess local minima whereas structure of n:8 has a local maximum.…”

Section: Resultsmentioning

confidence: 83%

“…The effect indicates that the bonding type hence the hybridization of nitrogen atoms in N 6 and N 10 are different than N 8 and N 12 . Annulenes of Hückel and Möbious types exhibit such kind of effect depending on ring size . In the case of carbocyclic π‐systems, three‐membered ring may be aromatic if it possesses just two electrons in cyclic conjugation (by The Hückel's rule of aromaticity).…”

Section: Resultsmentioning

confidence: 99%

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Contemplation on Some Prismatic Polynitrogen Structures – A DFT Treatment

Türker

2019

Zeitschrift anorg allge chemie

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Polynitrogen compounds, are rare molecules having only nitrogen atoms. In recent years, they have been considered as promising candidates of clean (green) high energy density materials. They possess high energy content and their sole decomposition product is N 2 . Presently some prismatic polynitrogen structures (N 6 -N 14 ) are considered within the limitations of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ. The calculations reveal that they are all highly endothermic but stable. Certain quantum chemical properties, IR and UV/Vis spectra are reported.

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Section: Resultsmentioning

confidence: 83%

Section: Resultsmentioning

confidence: 99%