Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers

Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers

The importance of gas-solid chromatography as a source of additional data for the positive structural elucidation of novel isomers by gas chromatography/mass spectrometry is discussed. As an example, a mixture of 11 isomers of perhydroanthracene and perhydrophenanthrene has been considered. The rete...

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Main Author: Nickolay S. Kulikov
Format: Article
Language:English
Published: Hindawi - SAGE Publishing 1997-01-01
Series:Adsorption Science & Technology
Online Access:https://doi.org/10.1177/026361749701500205
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spelling doaj-f7cb903b4e0d4b7faed35efa16ab0d872021-04-02T10:54:19ZengHindawi - SAGE PublishingAdsorption Science & Technology0263-61742048-40381997-01-011510.1177/026361749701500205Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of IsomersNickolay S. KulikovThe importance of gas-solid chromatography as a source of additional data for the positive structural elucidation of novel isomers by gas chromatography/mass spectrometry is discussed. As an example, a mixture of 11 isomers of perhydroanthracene and perhydrophenanthrene has been considered. The retention parameters of these isomers on thermally graphitized carbon black (TGCB) were calculated by Kiselev's method to predict the order of their separation on a column packed with TGCB. The molecular models required for these calculations were constructed using a conventional approach and molecular mechanics; the corresponding results obtained are compared. The order of separation predicted by molecular mechanics appeared close to that observed experimentally.https://doi.org/10.1177/026361749701500205
collection DOAJ
language English
format Article
sources DOAJ
author Nickolay S. Kulikov
spellingShingle Nickolay S. Kulikov
Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers
Adsorption Science & Technology
author_facet Nickolay S. Kulikov
author_sort Nickolay S. Kulikov
title Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers
title_short Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers
title_full Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers
title_fullStr Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers
title_full_unstemmed Molecular Modelling in Chromatostructural Analysis: A New Approach to the GC/MS Study of Isomers
title_sort molecular modelling in chromatostructural analysis: a new approach to the gc/ms study of isomers
publisher Hindawi - SAGE Publishing
series Adsorption Science & Technology
issn 0263-6174
2048-4038
publishDate 1997-01-01
description The importance of gas-solid chromatography as a source of additional data for the positive structural elucidation of novel isomers by gas chromatography/mass spectrometry is discussed. As an example, a mixture of 11 isomers of perhydroanthracene and perhydrophenanthrene has been considered. The retention parameters of these isomers on thermally graphitized carbon black (TGCB) were calculated by Kiselev's method to predict the order of their separation on a column packed with TGCB. The molecular models required for these calculations were constructed using a conventional approach and molecular mechanics; the corresponding results obtained are compared. The order of separation predicted by molecular mechanics appeared close to that observed experimentally.
url https://doi.org/10.1177/026361749701500205
work_keys_str_mv AT nickolayskulikov molecularmodellinginchromatostructuralanalysisanewapproachtothegcmsstudyofisomers
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