Research

Rearrangement of the 1-oxaspiro[4.5]deca-6,9-dien-8-ylium ion. Part 1. A semiempirical (AM1), density functional and ab initio molecular orbital computational study


Reference:

McCleland, C. W., Ruggiero, G. D. and Williams, I. H., 2002. Rearrangement of the 1-oxaspiro[4.5]deca-6,9-dien-8-ylium ion. Part 1. A semiempirical (AM1), density functional and ab initio molecular orbital computational study. Journal of the Chemical Society: Perkin Transactions 2

Related documents:

This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below.

Abstract

The energetics of the ring-expanding rearrangement of the 1-oxaspiro[4.5]deca-6,9-dien-8-ylium ion 14 involving a 1,2-shift of either carbon or oxygen have been investigated through molecular orbital calculations at the semiempirical (AM1), ab initio (HF/z, HF/6-31G* and MP2/6-31G*) and density functional (B3LYP/6-31G*) levels of approximation. Our results have shown that rearrangement via migration by carbon is thermodynamically (and probably also kinetically) favoured over the alternative 1,2-shift by oxygen. The geometries and charge distributions computed for the structure 14 as well as the rearranged cations and possible transition structures are also described.

Details

Item Type Articles
CreatorsMcCleland, C. W., Ruggiero, G. D. and Williams, I. H.
DOI10.1039/b105629h
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code5112
Additional InformationID number: ISI:000173464500003

Export

Actions (login required)

View Item