Parquet compounds on the basis of eight- and twelve-membered structure blocks: Quantum-chemical study View Full Text


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Article Info

DATE

2016-02

AUTHORS

T. N. Gribanova, R. M. Minyaev, V. I. Minkin

ABSTRACT

Annelated structures of cyclooctatetraene and cyclododecahexene and their expanded lowmolecular derivatives were studied using DFT B3LYP method with 6-311G(d,p), 6-311(df,p), 6-311+G(3df) basis sets. Monomer systems including planar antiaromatic cycles are stable in the singlet state, whereas the corresponding triplet states are significantly destabilized. The stability of nonstandard planar forms with antiaromatic cycles is provided by steric factors and the effects of π-electron interaction between the central and peripheral fragments. More... »

PAGES

268-282

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s1070428016020184

DOI

http://dx.doi.org/10.1134/s1070428016020184

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1022989846


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