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Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study. / Lisovenko, A. S.; Morokuma, K.; Timoshkin, A. Y.

In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, Vol. 119, No. 4, 2015, p. 744-751.

Research output: Contribution to journal › Article › peer-review

Harvard

Lisovenko, AS, Morokuma, K & Timoshkin, AY 2015, 'Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study', Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 119, no. 4, pp. 744-751. https://doi.org/10.1021/jp507713b, https://doi.org/10.1021/jp507713b

APA

Lisovenko, A. S., Morokuma, K., & Timoshkin, A. Y. (2015). Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 119(4), 744-751. https://doi.org/10.1021/jp507713b, https://doi.org/10.1021/jp507713b

Vancouver

Lisovenko AS, Morokuma K, Timoshkin AY. Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2015;119(4):744-751. https://doi.org/10.1021/jp507713b, https://doi.org/10.1021/jp507713b

Author

Lisovenko, A. S. ; Morokuma, K. ; Timoshkin, A. Y. / Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study. In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2015 ; Vol. 119, No. 4. pp. 744-751.

BibTeX

@article{9693b59c28c84af28506dd5f901a249a,
title = "Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study",
abstract = "Mechanisms of initial stages of gas phase reactions between trimethylaluminum and ammonia have been explored by DFT studies. Subsequent substitution of CH3 groups in AlMe3 by amido groups and substitution of hydrogen atoms in ammonia by AlMe2 groups have been considered. Structures of Al(CH3)(x)(NH2)(3-x), NHx(Al(CH3)(2))(3-x) (x = 0-3) and related donor-acceptor complexes, dimerization products, and reaction pathways for the methane elimination have been obtained. The transition state for the first methane elimination from Al(CH3)(3)NH3 adduct is the highest point on the reaction pathway; subsequent processes are exothermic and do not require additional activation energy. In excess ammonia, subsequent methane elimination reactions may lead to formation of [Al(NH2)(3)](2), while in excess trimethylaluminum, formation of N(AlMe2)(3) is feasible. Formation of [AlMe2NH2](2) dimer is very favorable thermodynamically. Studies on model reactions between AlH3 and NH3 indicate that reaction barriers obtained for hydr",
author = "Lisovenko, {A. S.} and K. Morokuma and Timoshkin, {A. Y}",
year = "2015",
doi = "10.1021/jp507713b",
language = "English",
volume = "119",
pages = "744--751",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "4",

}

RIS

TY - JOUR

T1 - Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study

AU - Lisovenko, A. S.

AU - Morokuma, K.

AU - Timoshkin, A. Y

PY - 2015

Y1 - 2015

N2 - Mechanisms of initial stages of gas phase reactions between trimethylaluminum and ammonia have been explored by DFT studies. Subsequent substitution of CH3 groups in AlMe3 by amido groups and substitution of hydrogen atoms in ammonia by AlMe2 groups have been considered. Structures of Al(CH3)(x)(NH2)(3-x), NHx(Al(CH3)(2))(3-x) (x = 0-3) and related donor-acceptor complexes, dimerization products, and reaction pathways for the methane elimination have been obtained. The transition state for the first methane elimination from Al(CH3)(3)NH3 adduct is the highest point on the reaction pathway; subsequent processes are exothermic and do not require additional activation energy. In excess ammonia, subsequent methane elimination reactions may lead to formation of [Al(NH2)(3)](2), while in excess trimethylaluminum, formation of N(AlMe2)(3) is feasible. Formation of [AlMe2NH2](2) dimer is very favorable thermodynamically. Studies on model reactions between AlH3 and NH3 indicate that reaction barriers obtained for hydr

AB - Mechanisms of initial stages of gas phase reactions between trimethylaluminum and ammonia have been explored by DFT studies. Subsequent substitution of CH3 groups in AlMe3 by amido groups and substitution of hydrogen atoms in ammonia by AlMe2 groups have been considered. Structures of Al(CH3)(x)(NH2)(3-x), NHx(Al(CH3)(2))(3-x) (x = 0-3) and related donor-acceptor complexes, dimerization products, and reaction pathways for the methane elimination have been obtained. The transition state for the first methane elimination from Al(CH3)(3)NH3 adduct is the highest point on the reaction pathway; subsequent processes are exothermic and do not require additional activation energy. In excess ammonia, subsequent methane elimination reactions may lead to formation of [Al(NH2)(3)](2), while in excess trimethylaluminum, formation of N(AlMe2)(3) is feasible. Formation of [AlMe2NH2](2) dimer is very favorable thermodynamically. Studies on model reactions between AlH3 and NH3 indicate that reaction barriers obtained for hydr

U2 - 10.1021/jp507713b

DO - 10.1021/jp507713b

M3 - Article

VL - 119

SP - 744

EP - 751

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 4

ER -

ID: 4014055