AM1 treatment of Huckel type cyclacenes

Date

1997-05-30

Author

Türker, Burhan Lemi

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Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.

Subject Keywords

AM1 calculation, Frontier molecular orbital energy, Heat of formation, Cryptoannulenic effect, Cyclacenes

URI

https://hdl.handle.net/11511/62399

Journal

JOURNAL OF MOLECULAR STRUCTURE

DOI

https://doi.org/10.1016/s0022-2860(96)09598-1

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “AM1 treatment of Huckel type cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE, pp. 217–220, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62399.