Time-effective and reliable solid-state structure evaluation of selected peracetylated β-maltose derivatives by means of grid search, genetic algorithm and DFT calculations
Publication type: Journal Article
Publication date: 2014-07-01
scimago Q3
wos Q2
SJR: 0.426
CiteScore: 4.1
Impact factor: 2.2
ISSN: 00404020, 14645416
Organic Chemistry
Drug Discovery
Biochemistry
Abstract
Efficient solid-state structure evaluation of β-maltose octaacetate (1), methyl β-maltoside heptaacetate (2), and ethyl 1-thio-β-maltoside heptaacetate (3) was performed. The search for the best conformers for 1–3 was conducted in three consecutive steps: grid search, genetic algorithm refinement and DFT study. The use of a genetic algorithm caused a spectacular time shortening of the calculations. The obtained theoretical conformation for 1 resembled its XRD refinement almost perfectly. Although XRD analysis was impossible to perform for 2 and 3 (they form improper crystals), their reliable conformations were obtained. It was proved by the use of 13C CP/MAS NMR spectroscopy.
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Bukowicki J., Gubica T., Szeleszczuk Ł. Time-effective and reliable solid-state structure evaluation of selected peracetylated β-maltose derivatives by means of grid search, genetic algorithm and DFT calculations // Tetrahedron. 2014. Vol. 70. No. 26. pp. 4008-4016.
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Bukowicki J., Gubica T., Szeleszczuk Ł. Time-effective and reliable solid-state structure evaluation of selected peracetylated β-maltose derivatives by means of grid search, genetic algorithm and DFT calculations // Tetrahedron. 2014. Vol. 70. No. 26. pp. 4008-4016.
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TY - JOUR
DO - 10.1016/j.tet.2014.04.085
UR - https://doi.org/10.1016/j.tet.2014.04.085
TI - Time-effective and reliable solid-state structure evaluation of selected peracetylated β-maltose derivatives by means of grid search, genetic algorithm and DFT calculations
T2 - Tetrahedron
AU - Bukowicki, Jarosław
AU - Gubica, Tomasz
AU - Szeleszczuk, Łukasz
PY - 2014
DA - 2014/07/01
PB - Elsevier
SP - 4008-4016
IS - 26
VL - 70
SN - 0040-4020
SN - 1464-5416
ER -
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BibTex (up to 50 authors)
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@article{2014_Bukowicki,
author = {Jarosław Bukowicki and Tomasz Gubica and Łukasz Szeleszczuk},
title = {Time-effective and reliable solid-state structure evaluation of selected peracetylated β-maltose derivatives by means of grid search, genetic algorithm and DFT calculations},
journal = {Tetrahedron},
year = {2014},
volume = {70},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016/j.tet.2014.04.085},
number = {26},
pages = {4008--4016},
doi = {10.1016/j.tet.2014.04.085}
}
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MLA
Copy
Bukowicki, Jarosław, et al. “Time-effective and reliable solid-state structure evaluation of selected peracetylated β-maltose derivatives by means of grid search, genetic algorithm and DFT calculations.” Tetrahedron, vol. 70, no. 26, Jul. 2014, pp. 4008-4016. https://doi.org/10.1016/j.tet.2014.04.085.