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@article{1344774,
author = {Doinikov, Dmitry A. and Kollhammerová, Iva and Löbl, Jiří and Nečas, Marek and Timoshkin, Alexey Y. and Pinkas, Jiří},
article_location = {Lausanne},
article_number = {May},
doi = {http://dx.doi.org/10.1016/j.jorganchem.2016.02.039},
keywords = {Alumazene; Acetonitrile; Polyfunctional Lewis acids; Tensimetric method; Computational quantum chemistry; DFT},
language = {eng},
issn = {0022-328X},
journal = {Journal of Organometallic Chemistry},
title = {Alumazene adducts with acetonitrile: Structure and thermal stability},
url = {http://www.sciencedirect.com/science/article/pii/S0022328X16300729},
volume = {809},
year = {2016}
}
TY - JOUR
ID - 1344774
AU - Doinikov, Dmitry A. - Kollhammerová, Iva - Löbl, Jiří - Nečas, Marek - Timoshkin, Alexey Y. - Pinkas, Jiří
PY - 2016
TI - Alumazene adducts with acetonitrile: Structure and thermal stability
JF - Journal of Organometallic Chemistry
VL - 809
IS - May
SP - 38-44
EP - 38-44
PB - Elsevier Science
SN - 0022328X
KW - Alumazene
KW - Acetonitrile
KW - Polyfunctional Lewis acids
KW - Tensimetric method
KW - Computational quantum chemistry
KW - DFT
UR - http://www.sciencedirect.com/science/article/pii/S0022328X16300729
L2 - http://www.sciencedirect.com/science/article/pii/S0022328X16300729
N2 - Lewis acid-base adducts of the "inorganic analog of benzene" alumazene [{2,6-(i-Pr)(2)C6H3NAlMe}(3)] (1) with acetonitrile (CH3CN, acn) and deuteroacetonitrile (CD3CN, d(3)-acn) were synthesized, spectroscopically characterized, and their molecular structures were elucidated by the X-ray diffraction analysis as a bis-adduct 1(acn)(2) and a tris-adduct 1(d(3)-acn)(3). The thermodynamics of complex formation was investigated experimentally and theoretically. Thermodynamic characteristics of process 1(acn)(3)center dot acn (s) = 1(acn)(2) (s) + 2 acn (g) in the temperature range 294-370 K have been derived from the vapor pressure-temperature dependence measurements by the static tensimetric method. It is shown that above 435 K in the presence of 1 gaseous acn undergoes irreversible polymerization reaction. Quantum chemical computations at B3LYP/6-311G(d,p) level of theory have been performed for the 1(acn)(n) and model complexes of [(HAlNH)(3)] (1m), 1m(acn)(n) (n = 1-3). Obtained results indicate that for the gas phase adducts upon increasing the number of acn ligands the donor-acceptor Al-N(acn) distances increase in accord with decrease of the donor-acceptor bond dissociation energies. (C) 2016 Elsevier B.V. All rights reserved.
ER -
DOINIKOV, Dmitry A., Iva KOLLHAMMEROVÁ, Jiří LÖBL, Marek NEČAS, Alexey Y. TIMOSHKIN and Jiří PINKAS. Alumazene adducts with acetonitrile: Structure and thermal stability. \textit{Journal of Organometallic Chemistry}. Lausanne: Elsevier Science, 2016, vol.~809, May, p.~38-44. ISSN~0022-328X. Available from: https://dx.doi.org/10.1016/j.jorganchem.2016.02.039.
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