Detailed Information on Publication Record
2016
Alumazene adducts with acetonitrile: Structure and thermal stability
DOINIKOV, Dmitry A., Iva KOLLHAMMEROVÁ, Jiří LÖBL, Marek NEČAS, Alexey Y. TIMOSHKIN et. al.Basic information
Original name
Alumazene adducts with acetonitrile: Structure and thermal stability
Authors
DOINIKOV, Dmitry A. (643 Russian Federation), Iva KOLLHAMMEROVÁ (203 Czech Republic, belonging to the institution), Jiří LÖBL (203 Czech Republic, belonging to the institution), Marek NEČAS (203 Czech Republic, belonging to the institution), Alexey Y. TIMOSHKIN (643 Russian Federation) and Jiří PINKAS (203 Czech Republic, guarantor, belonging to the institution)
Edition
Journal of Organometallic Chemistry, Lausanne, Elsevier Science, 2016, 0022-328X
Other information
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10402 Inorganic and nuclear chemistry
Country of publisher
Switzerland
Confidentiality degree
není předmětem státního či obchodního tajemství
References:
Impact factor
Impact factor: 2.184
RIV identification code
RIV/00216224:14740/16:00089880
Organization unit
Central European Institute of Technology
UT WoS
000373525800006
Keywords in English
Alumazene; Acetonitrile; Polyfunctional Lewis acids; Tensimetric method; Computational quantum chemistry; DFT
Tags
International impact, Reviewed
Změněno: 13/3/2018 10:17, doc. Mgr. Marek Nečas, Ph.D.
Abstract
V originále
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.
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