AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes

Date

2006-01-01

Author

Tuerker, Lemi
Guemues, Selcuk

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Huckel type cyclacenes having R = 3-10 have been subjected to quantum chemical analyses at the level of AM1, MNDO and MINDO/3 (UHF and RHF) type semi-empirical treatments. The structures have been found to be stable but endothermic in nature. No cryptoannulenic effect has been observed when AM1 (UHF) and MNDO (UHF) treatments are used. Whereas MINDO/3 (UHF) and all the RHF type calculations indicated certain degree of cryptoannulenic effect R = 4 through 8 for the heat of formation values. Frontier molecular orbital energies of the systems have also been reported.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/64579

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10407780601028140

Collections

Department of Chemistry, Article

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Citation Formats

L. Tuerker and S. Guemues, “AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 367–384, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64579.