Polyethers. Structural analysis of the 1,4,5,8-tetraoxadecalins and 2,2'-bis(1,3-dioxolane) by photoelectron spectroscopy, molecular mechanics and molecular orbital calculations

Flemming S. Jørgensen; Leif Nørskov-Lauritsen; Roald Boe Jensen; Gustav Sshroll

doi:10.1016/S0040-4020(01)98897-0

Polyethers. Structural analysis of the 1,4,5,8-tetraoxadecalins and 2,2'-bis(1,3-dioxolane) by photoelectron spectroscopy, molecular mechanics and molecular orbital calculations

Flemming S. Jørgensen^*, Leif Nørskov-Lauritsen, Roald Boe Jensen, Gustav Sshroll

^*Corresponding author af dette arbejde

9 Citationer (Scopus)

Abstract

The photoelectron (PE) spectrum of cis-1,4,5,8-tetraoxadecalin exhibits in contrast to most polyoxa compounds an extremely well resolved low energy pan due to large 'through-bond' interactions between the oxygen lone pairs and the ideally oriented C-C bonds. The 'through-bond' interactions of the cis- as well as the unknown trans-1,4,5,8-tetraoxadecalin are discussed based on simple perturbation molecular orbital theory and PRDDO molecular orbital calculations. Additionally the PE spectrum of 2,2'-bis (1,3-dioxolane) is reported. Molecular mechanics (MM1 and MM2) and molecular orbital (PRDDO) calculations of the different conformations of the 1,4,5,8-telraoxadecalin and 2,2'-bis(1,3-dioxolane) systems allow the absence of the trans-1, 4,5,8-tetraoxadecalin, and the cis-trans energy difference in the series decalin, 1,8-dioxadecalin and 1,4,5,8-tetraoxadecalin systems to be explained.

Originalsprog	Engelsk
Tidsskrift	Tetrahedron
Vol/bind	37
Udgave nummer	21
Sider (fra-til)	3671-3679
Antal sider	9
ISSN	0040-4020
DOI	https://doi.org/10.1016/S0040-4020(01)98897-0
Status	Udgivet - 1 jan. 1981

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Polyethers. Structural analysis of the 1,4,5,8-tetraoxadecalins and 2,2'-bis(1,3-dioxolane) by photoelectron spectroscopy, molecular mechanics and molecular orbital calculations. / Jørgensen, Flemming S.; Nørskov-Lauritsen, Leif; Jensen, Roald Boe et al.

I: Tetrahedron, Bind 37, Nr. 21, 01.01.1981, s. 3671-3679.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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title = "Polyethers. Structural analysis of the 1,4,5,8-tetraoxadecalins and 2,2'-bis(1,3-dioxolane) by photoelectron spectroscopy, molecular mechanics and molecular orbital calculations",

abstract = "The photoelectron (PE) spectrum of cis-1,4,5,8-tetraoxadecalin exhibits in contrast to most polyoxa compounds an extremely well resolved low energy pan due to large 'through-bond' interactions between the oxygen lone pairs and the ideally oriented C-C bonds. The 'through-bond' interactions of the cis- as well as the unknown trans-1,4,5,8-tetraoxadecalin are discussed based on simple perturbation molecular orbital theory and PRDDO molecular orbital calculations. Additionally the PE spectrum of 2,2'-bis (1,3-dioxolane) is reported. Molecular mechanics (MM1 and MM2) and molecular orbital (PRDDO) calculations of the different conformations of the 1,4,5,8-telraoxadecalin and 2,2'-bis(1,3-dioxolane) systems allow the absence of the trans-1, 4,5,8-tetraoxadecalin, and the cis-trans energy difference in the series decalin, 1,8-dioxadecalin and 1,4,5,8-tetraoxadecalin systems to be explained.",

author = "J{\o}rgensen, {Flemming S.} and Leif N{\o}rskov-Lauritsen and Jensen, {Roald Boe} and Gustav Sshroll",

year = "1981",

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doi = "10.1016/S0040-4020(01)98897-0",

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AU - Jørgensen, Flemming S.

AU - Nørskov-Lauritsen, Leif

AU - Jensen, Roald Boe

AU - Sshroll, Gustav

PY - 1981/1/1

Y1 - 1981/1/1

N2 - The photoelectron (PE) spectrum of cis-1,4,5,8-tetraoxadecalin exhibits in contrast to most polyoxa compounds an extremely well resolved low energy pan due to large 'through-bond' interactions between the oxygen lone pairs and the ideally oriented C-C bonds. The 'through-bond' interactions of the cis- as well as the unknown trans-1,4,5,8-tetraoxadecalin are discussed based on simple perturbation molecular orbital theory and PRDDO molecular orbital calculations. Additionally the PE spectrum of 2,2'-bis (1,3-dioxolane) is reported. Molecular mechanics (MM1 and MM2) and molecular orbital (PRDDO) calculations of the different conformations of the 1,4,5,8-telraoxadecalin and 2,2'-bis(1,3-dioxolane) systems allow the absence of the trans-1, 4,5,8-tetraoxadecalin, and the cis-trans energy difference in the series decalin, 1,8-dioxadecalin and 1,4,5,8-tetraoxadecalin systems to be explained.

AB - The photoelectron (PE) spectrum of cis-1,4,5,8-tetraoxadecalin exhibits in contrast to most polyoxa compounds an extremely well resolved low energy pan due to large 'through-bond' interactions between the oxygen lone pairs and the ideally oriented C-C bonds. The 'through-bond' interactions of the cis- as well as the unknown trans-1,4,5,8-tetraoxadecalin are discussed based on simple perturbation molecular orbital theory and PRDDO molecular orbital calculations. Additionally the PE spectrum of 2,2'-bis (1,3-dioxolane) is reported. Molecular mechanics (MM1 and MM2) and molecular orbital (PRDDO) calculations of the different conformations of the 1,4,5,8-telraoxadecalin and 2,2'-bis(1,3-dioxolane) systems allow the absence of the trans-1, 4,5,8-tetraoxadecalin, and the cis-trans energy difference in the series decalin, 1,8-dioxadecalin and 1,4,5,8-tetraoxadecalin systems to be explained.

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Polyethers. Structural analysis of the 1,4,5,8-tetraoxadecalins and 2,2'-bis(1,3-dioxolane) by photoelectron spectroscopy, molecular mechanics and molecular orbital calculations

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