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Dimethyl sulfoxide–monoethanolamine clusters: prevailing coordination motifs

Yulia Vadimovna Novakovskaya 1
Yulia Vadimovna Novakovskaya
, 
Margarita Nikolaevna Rodnikova 2
Margarita Nikolaevna Rodnikova
10.1016/j.mencom.2020.05.039
Published 2020-04-30
Communication , Volume 30, Issue 3, 377-379
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Novakovskaya Y. V., Rodnikova M. N. Dimethyl sulfoxide–monoethanolamine clusters: prevailing coordination motifs // Mendeleev Communications. 2020. Vol. 30. No. 3. pp. 377-379.
GOST all authors (up to 50) Copy
Novakovskaya Y. V., Rodnikova M. N. Dimethyl sulfoxide–monoethanolamine clusters: prevailing coordination motifs // Mendeleev Communications. 2020. Vol. 30. No. 3. pp. 377-379.
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TY - JOUR
DO - 10.1016/j.mencom.2020.05.039
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.05.039
TI - Dimethyl sulfoxide–monoethanolamine clusters: prevailing coordination motifs
T2 - Mendeleev Communications
AU - Novakovskaya, Yulia Vadimovna
AU - Rodnikova, Margarita Nikolaevna
PY - 2020
DA - 2020/04/30
PB - Mendeleev Communications
SP - 377-379
IS - 3
VL - 30
ER -
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@article{2020_Novakovskaya,
author = {Yulia Vadimovna Novakovskaya and Margarita Nikolaevna Rodnikova},
title = {Dimethyl sulfoxide–monoethanolamine clusters: prevailing coordination motifs},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.05.039},
number = {3},
pages = {377--379},
doi = {10.1016/j.mencom.2020.05.039}
}
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Novakovskaya, Yulia Vadimovna, and Margarita Nikolaevna Rodnikova. “Dimethyl sulfoxide–monoethanolamine clusters: prevailing coordination motifs.” Mendeleev Communications, vol. 30, no. 3, Apr. 2020, pp. 377-379. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.05.039.

Keywords

coordination
dimethyl sulfoxide
hydrogen bond
hydrophilic core
hydrophobic shell
monoethanolamine
stability

Abstract

Nonempirical simulations at the MP2/6-31++G(d,p) level revealed favorable building blocks in the dimethyl sulfoxide (DMSO)–monoethanolamine (MEA) binary system. The analysis of diverse coordination motifs of MEA and DMSO molecules showed that energetically preferable configurations are those composed of equal numbers of DMSO and gauche MEA molecules, where OH, NH2, and SO groups of all molecules are conglomerated in a hydrophilic core surrounded with a hydrophobic methyl–methylene shell, and amino groups act as bridges between the two parts.

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