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Pyramidalized olefins : a DFT study of the homosesquinorbornene and sesquibicyclo[2.2.2]octene nuclei

journal contribution
posted on 06.12.2017, 00:00 authored by D Margetic, R Williams, Ronald WarrenerRonald Warrener
Density functional theory (B3LYPl6-31G*) was used to study a series of homosesquinorbornenes and sesquibicyclo[2.2.2loctenes. The compounds in which the two faces of the double bond are different are predicted to have a pyramidal double bond with butterfly bendings (v) ranging from 1.8 to 17.9". The degree of pyramidalization of these central double bonds is greater in the homosesquinorbornenes than in the sesquibicyclo[2.2.2loctenes.

Funding

Category 1 - Australian Competitive Grants (this includes ARC, NHMRC)

History

Volume

68

Issue

24

Start Page

9186

End Page

9190

Number of Pages

5

ISSN

0022-3263

Location

Washington, USA

Publisher

American Chemical Society

Language

en-aus

Peer Reviewed

Yes

Open Access

No

External Author Affiliations

Faculty of Arts, Health and Sciences; Institut Ruđer Bos̆ković; University of Idaho;

Era Eligible

Yes

Journal

Journal of organic chemistry.