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Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3) : Structures and energetics of monomeric and dimeric compounds (n = 1, 2). / Timoshkin, Alexey Y.; Schaefer, Henry F.

In: Journal of Physical Chemistry A, Vol. 112, No. 50, 18.12.2008, p. 13180-13196.

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

Harvard

Timoshkin, AY & Schaefer, HF 2008, 'Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and energetics of monomeric and dimeric compounds (n = 1, 2)', Journal of Physical Chemistry A, vol. 112, no. 50, pp. 13180-13196. https://doi.org/10.1021/jp801799f

APA

Timoshkin, A. Y., & Schaefer, H. F. (2008). Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and energetics of monomeric and dimeric compounds (n = 1, 2). Journal of Physical Chemistry A, 112(50), 13180-13196. https://doi.org/10.1021/jp801799f

Vancouver

Timoshkin AY, Schaefer HF. Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and energetics of monomeric and dimeric compounds (n = 1, 2). Journal of Physical Chemistry A. 2008 Dec 18;112(50):13180-13196. https://doi.org/10.1021/jp801799f

Author

Timoshkin, Alexey Y. ; Schaefer, Henry F. / Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3) : Structures and energetics of monomeric and dimeric compounds (n = 1, 2). In: Journal of Physical Chemistry A. 2008 ; Vol. 112, No. 50. pp. 13180-13196.

BibTeX

@article{61df2ba502ce404da7c742443e09bbb2,
title = "Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and energetics of monomeric and dimeric compounds (n = 1, 2)",
abstract = "A series of group 13-15 compounds of the general formula [MYR 2]n (M = B, Al, Ga; Y = N, P, As; n = 1, 2; R = H, CH 3) have been theoretically studied at the B3LYP/TZVP level of theory. The stability of different isomer structures is discussed to reveal the competitiveness of group 13-13, group 13-15, and group 15-15 bonding. Preferential bonding patterns and trends in the stability with respect to M and Y are also discussed. For the dimeric compounds, C2u symmetric [HMYH]2 rings are the lowest in energy, with the single exception of Ga2N2H4, for which a somewhat unexpectedly C2u symmetric [GaNH2]2 ring is found to be the energy minimum, followed by the planar H2NGaGaNH2 chain. The higher stability of the GaNH2 bonding pattern in oligomer compounds may be rationalized in terms of the increasing stability of the oxidation state I as compared to that for the boron and aluminum analogues. Methylation significantly reduces the energetic differences between monomeric MYMe2 MeMYMe, and Me2MY, isomers, especially for the A1P, AlAs, and GaAs systems, thus allowing a variety of structural types to be competitive in energy.",
author = "Timoshkin, {Alexey Y.} and Schaefer, {Henry F.}",
year = "2008",
month = dec,
day = "18",
doi = "10.1021/jp801799f",
language = "English",
volume = "112",
pages = "13180--13196",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "50",

}

RIS

TY - JOUR

T1 - Theoretical studies of [MYR2]n isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3)

T2 - Structures and energetics of monomeric and dimeric compounds (n = 1, 2)

AU - Timoshkin, Alexey Y.

AU - Schaefer, Henry F.

PY - 2008/12/18

Y1 - 2008/12/18

N2 - A series of group 13-15 compounds of the general formula [MYR 2]n (M = B, Al, Ga; Y = N, P, As; n = 1, 2; R = H, CH 3) have been theoretically studied at the B3LYP/TZVP level of theory. The stability of different isomer structures is discussed to reveal the competitiveness of group 13-13, group 13-15, and group 15-15 bonding. Preferential bonding patterns and trends in the stability with respect to M and Y are also discussed. For the dimeric compounds, C2u symmetric [HMYH]2 rings are the lowest in energy, with the single exception of Ga2N2H4, for which a somewhat unexpectedly C2u symmetric [GaNH2]2 ring is found to be the energy minimum, followed by the planar H2NGaGaNH2 chain. The higher stability of the GaNH2 bonding pattern in oligomer compounds may be rationalized in terms of the increasing stability of the oxidation state I as compared to that for the boron and aluminum analogues. Methylation significantly reduces the energetic differences between monomeric MYMe2 MeMYMe, and Me2MY, isomers, especially for the A1P, AlAs, and GaAs systems, thus allowing a variety of structural types to be competitive in energy.

AB - A series of group 13-15 compounds of the general formula [MYR 2]n (M = B, Al, Ga; Y = N, P, As; n = 1, 2; R = H, CH 3) have been theoretically studied at the B3LYP/TZVP level of theory. The stability of different isomer structures is discussed to reveal the competitiveness of group 13-13, group 13-15, and group 15-15 bonding. Preferential bonding patterns and trends in the stability with respect to M and Y are also discussed. For the dimeric compounds, C2u symmetric [HMYH]2 rings are the lowest in energy, with the single exception of Ga2N2H4, for which a somewhat unexpectedly C2u symmetric [GaNH2]2 ring is found to be the energy minimum, followed by the planar H2NGaGaNH2 chain. The higher stability of the GaNH2 bonding pattern in oligomer compounds may be rationalized in terms of the increasing stability of the oxidation state I as compared to that for the boron and aluminum analogues. Methylation significantly reduces the energetic differences between monomeric MYMe2 MeMYMe, and Me2MY, isomers, especially for the A1P, AlAs, and GaAs systems, thus allowing a variety of structural types to be competitive in energy.

UR - http://www.scopus.com/inward/record.url?scp=58149152846&partnerID=8YFLogxK

U2 - 10.1021/jp801799f

DO - 10.1021/jp801799f

M3 - Article

AN - SCOPUS:58149152846

VL - 112

SP - 13180

EP - 13196

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 50

ER -

ID: 17372449