Alumazene adducts with acetonitrile: Structure and thermal
stability

J 2016

Alumazene adducts with acetonitrile: Structure and thermal stability

DOINIKOV, Dmitry A., Iva KOLLHAMMEROVÁ, Jiří LÖBL, Marek NEČAS, Alexey Y. TIMOSHKIN et. al.

Základní údaje

Originální název

Alumazene adducts with acetonitrile: Structure and thermal stability

Autoři

DOINIKOV, Dmitry A. (643 Rusko), Iva KOLLHAMMEROVÁ (203 Česká republika, domácí), Jiří LÖBL (203 Česká republika, domácí), Marek NEČAS (203 Česká republika, domácí), Alexey Y. TIMOSHKIN (643 Rusko) a Jiří PINKAS (203 Česká republika, garant, domácí)

Vydání

Journal of Organometallic Chemistry, Lausanne, Elsevier Science, 2016, 0022-328X

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10402 Inorganic and nuclear chemistry

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.184

Kód RIV

RIV/00216224:14740/16:00089880

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1016/j.jorganchem.2016.02.039

UT WoS

000373525800006

Klíčová slova anglicky

Alumazene; Acetonitrile; Polyfunctional Lewis acids; Tensimetric method; Computational quantum chemistry; DFT

Štítky

CF SAXS, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 13. 3. 2018 10:17, doc. Mgr. Marek Nečas, Ph.D.

Anotace

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.

Návaznosti

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

DOINIKOV, Dmitry A., Iva KOLLHAMMEROVÁ, Jiří LÖBL, Marek NEČAS, Alexey Y. TIMOSHKIN a Jiří PINKAS. Alumazene adducts with acetonitrile: Structure and thermal stability. Journal of Organometallic Chemistry. Lausanne: Elsevier Science, 2016, roč. 809, May, s. 38-44. ISSN 0022-328X. Dostupné z: https://dx.doi.org/10.1016/j.jorganchem.2016.02.039.

@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 a Jiří PINKAS. Alumazene adducts with acetonitrile: Structure and thermal stability. \textit{Journal of Organometallic Chemistry}. Lausanne: Elsevier Science, 2016, roč.~809, May, s.~38-44. ISSN~0022-328X. Dostupné z: https://dx.doi.org/10.1016/j.jorganchem.2016.02.039.

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