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.; Iva KOLLHAMMEROVÁ; Jiří LÖBL; Marek NEČAS; Alexey Y. TIMOSHKIN a Jiří PINKAS

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

https://doi.org/10.1016/j.jorganchem.2016.02.039

UT WoS

000373525800006

EID Scopus

2-s2.0-85044301739

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://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 = {https://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://doi.org/10.1016/j.jorganchem.2016.02.039.

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