VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane
Publication type: Journal Article
Publication date: 2002-01-01
scimago Q3
SJR: 0.305
CiteScore: 2.8
Impact factor: —
ISSN: 10665285, 15739171
General Chemistry
Abstract
A new strategy of total lineshape analysis of the multiplet structure of NMR spectra was proposed and a VALISA program was developed to implement the computational procedure. Evaluation of the new technique taking a solution of several test problems and the complete analysis of the 1H NMR spectrum of trans-1,2-dibromocyclopentane as examples showed its high efficiency. Using a complete set of vicinal spin-spin coupling constants, detailed conformational analysis of this molecule was carried out and a more correct model for the description of conformational interconversions of the five-membered cycles was proposed. Conformational behavior of trans-1,2-dibromocyclopentane molecule can be reasonably described assuming large-amplitude molecular vibrations along a sector of the pseudorotation path, containing mostly diequatorial conformations.
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Zubkov S. V., Golotvin S. S., Chertkov V. A. VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane // Russian Chemical Bulletin. 2002. Vol. 51. No. 7. pp. 1222-1230.
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Zubkov S. V., Golotvin S. S., Chertkov V. A. VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane // Russian Chemical Bulletin. 2002. Vol. 51. No. 7. pp. 1222-1230.
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TY - JOUR
DO - 10.1023/a:1020948412771
UR - https://doi.org/10.1023/a:1020948412771
TI - VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane
T2 - Russian Chemical Bulletin
AU - Zubkov, S. V.
AU - Golotvin, S S
AU - Chertkov, V A
PY - 2002
DA - 2002/01/01
PB - Springer Nature
SP - 1222-1230
IS - 7
VL - 51
SN - 1066-5285
SN - 1573-9171
ER -
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@article{2002_Zubkov,
author = {S. V. Zubkov and S S Golotvin and V A Chertkov},
title = {VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane},
journal = {Russian Chemical Bulletin},
year = {2002},
volume = {51},
publisher = {Springer Nature},
month = {jan},
url = {https://doi.org/10.1023/a:1020948412771},
number = {7},
pages = {1222--1230},
doi = {10.1023/a:1020948412771}
}
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MLA
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Zubkov, S. V., et al. “VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane.” Russian Chemical Bulletin, vol. 51, no. 7, Jan. 2002, pp. 1222-1230. https://doi.org/10.1023/a:1020948412771.