Quantum chemical study of the template synthesis of cage-like metallasiloxanes
Publication type: Journal Article
Publication date: 2014-04-01
scimago Q3
SJR: 0.305
CiteScore: 2.8
Impact factor: —
ISSN: 10665285, 15739171
General Chemistry
Abstract
The template synthesis of cage-like metallasiloxanes from oligomeric metallasiloxanes and alkaline metal silanolates was simulated by the DFT/B3PW91/6–31g(d,p) quantum chemical calculation using the Gaussian 09 program. Three possible directions of the reaction were considered. The structural parameters of the formed compounds were compared to the experimental results. The enthalpies of the processes in different solvents were estimated. The possibility of the transition of solvate molecules in the course of the synthesis from the transition metal ion to the alkaline metal ion was shown. The factors governing the formation of six-membered coordination cycles as the main structural units of arising cage-like metallasiloxanes were revealed.
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Yalymov A. I. et al. Quantum chemical study of the template synthesis of cage-like metallasiloxanes // Russian Chemical Bulletin. 2014. Vol. 63. No. 4. pp. 821-825.
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Yalymov A. I., Dronova M. S., Filippov O. A., Bilyachenko A. N., Levitsky M. M. Quantum chemical study of the template synthesis of cage-like metallasiloxanes // Russian Chemical Bulletin. 2014. Vol. 63. No. 4. pp. 821-825.
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TY - JOUR
DO - 10.1007/s11172-014-0515-9
UR - https://doi.org/10.1007/s11172-014-0515-9
TI - Quantum chemical study of the template synthesis of cage-like metallasiloxanes
T2 - Russian Chemical Bulletin
AU - Yalymov, A I
AU - Dronova, M S
AU - Filippov, O. A.
AU - Bilyachenko, A N
AU - Levitsky, M M
PY - 2014
DA - 2014/04/01
PB - Springer Nature
SP - 821-825
IS - 4
VL - 63
SN - 1066-5285
SN - 1573-9171
ER -
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BibTex (up to 50 authors)
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@article{2014_Yalymov,
author = {A I Yalymov and M S Dronova and O. A. Filippov and A N Bilyachenko and M M Levitsky},
title = {Quantum chemical study of the template synthesis of cage-like metallasiloxanes},
journal = {Russian Chemical Bulletin},
year = {2014},
volume = {63},
publisher = {Springer Nature},
month = {apr},
url = {https://doi.org/10.1007/s11172-014-0515-9},
number = {4},
pages = {821--825},
doi = {10.1007/s11172-014-0515-9}
}
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MLA
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Yalymov, A. I., et al. “Quantum chemical study of the template synthesis of cage-like metallasiloxanes.” Russian Chemical Bulletin, vol. 63, no. 4, Apr. 2014, pp. 821-825. https://doi.org/10.1007/s11172-014-0515-9.
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