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2012 | 10 | 5 | 1647-1656
Tytuł artykułu

Conformational isomerism of 1-butene secondary ozonide as studied by means of matrix isolation infrared absorption spectroscopy

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Theoretical calculations of structures, stability and vibrational spectra of 1-butene secondary ozonide (SOZ) conformers were performed using DFT method B3LYP with a 6-311++G(3df, 3pd) basis set. The calculations predict six staggered structures of 1-butene SOZ. The FTIR spectra of 1-butene SOZ isolated in Ar, N2 and Xe matrices were recorded. It was found that nitrogen is the best suited for the matrix isolation of 1-butene SOZ. The bandwidth of the spectral bands of the ozonide isolated in nitrogen was as narrow as 2 cm−1. For the first time the existence of five conformers of 1-butene SOZ were confirmed experimentally by means of matrix isolation infrared absorption spectroscopy. The equatorial gauche (∠OCCC=−66.1°) conformer was proved theoretically and experimentally to be the most stable. It was found that due to high potential barriers of the conformational transitions annealing of the matrix is useless for the assignment of spectral bands to various conformers of 1-butene SOZ. Using the hot nozzle technique the van’t Hoff experimental plots were made for three additional conformers of 1-butene SOZ and experimental ΔH values for these additional conformers were established. The crystallization problems of 1-butene SOZ are discussed which accounts for the rich conformational diversity of the ozonide as well as high conformational barriers for axial-equatorial transitions. [...]
Wydawca

Czasopismo
Rocznik
Tom
10
Numer
5
Strony
1647-1656
Opis fizyczny
Daty
wydano
2012-10-01
online
2012-07-21
Twórcy
  • Institute of Physics, Center for Physical Sciences and Technology, LT-02300, Vilnius, Lithuania
  • Department of General Physics and Spectroscopy, Vilnius University, 2734, Vilnius, Lithuania
  • Department of General Physics and Spectroscopy, Vilnius University, 2734, Vilnius, Lithuania
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0077-3
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