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Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15). / Pomogaeva, Anna V.; Scheer, Manfred; Timoshkin, Alexey Y.

в: Chemistry - A European Journal, Том 24, № 64, 24.10.2018, стр. 17046-17054.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Pomogaeva, AV, Scheer, M & Timoshkin, AY 2018, 'Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15)', Chemistry - A European Journal, Том. 24, № 64, стр. 17046-17054. https://doi.org/10.1002/chem.201803008

APA

Pomogaeva, A. V., Scheer, M., & Timoshkin, A. Y. (2018). Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15). Chemistry - A European Journal, 24(64), 17046-17054. https://doi.org/10.1002/chem.201803008

Vancouver

Pomogaeva AV, Scheer M, Timoshkin AY. Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15). Chemistry - A European Journal. 2018 Окт. 24;24(64):17046-17054. https://doi.org/10.1002/chem.201803008

Author

Pomogaeva, Anna V. ; Scheer, Manfred ; Timoshkin, Alexey Y. / Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15). в: Chemistry - A European Journal. 2018 ; Том 24, № 64. стр. 17046-17054.

BibTeX

@article{b91cd73fe62447fdbb9fe222d3cacff8,
title = "Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15)",
abstract = "Chain and ring [H2PEH2]n oligomers (E=B, Al; n=2–15) have been computationally studied at the B3LYP/def2-TZVP level of theory. A strong tendency to cyclization was found for the chain Al–P oligomers with n>7, whereas analogous long B–P oligomers can exist as chain structures. Subsequent oligomerization enthalpies approach each other very closely for the ring and chain oligomers with an increase of n. However, these oligomers have very different electronic properties with band gaps below 0.2 eV for the chain [H2PBH2]15 and more than 5 eV for the ring isomer [H2PEH2]15. The molecular orbitals in the ring oligomers are highly delocalized, whereas for the chain isomers, the HOMO and LUMO are localized at the different ends of the oligomeric chain.",
keywords = "density functional calculations, donor–acceptor systems, electronic structures, oligomerization, phosphanylalane, phosphanylborane, MOLECULAR-STRUCTURE, CRYSTAL-STRUCTURE, PHOSPHANYLBORANES, CATALYZED FORMATION, PHOSPHORUS-BORON BONDS, BASE, ALUMINUM, donor-acceptor systems, SET MODEL CHEMISTRY, PHOSPHINE-BORANE ADDUCTS, ENERGIES",
author = "Pomogaeva, {Anna V.} and Manfred Scheer and Timoshkin, {Alexey Y.}",
year = "2018",
month = oct,
day = "24",
doi = "10.1002/chem.201803008",
language = "English",
volume = "24",
pages = "17046--17054",
journal = "Chemistry - A European Journal",
issn = "0947-6539",
publisher = "Wiley-Blackwell",
number = "64",

}

RIS

TY - JOUR

T1 - Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2]n Oligomers (E=B, Al; n=1–15)

AU - Pomogaeva, Anna V.

AU - Scheer, Manfred

AU - Timoshkin, Alexey Y.

PY - 2018/10/24

Y1 - 2018/10/24

N2 - Chain and ring [H2PEH2]n oligomers (E=B, Al; n=2–15) have been computationally studied at the B3LYP/def2-TZVP level of theory. A strong tendency to cyclization was found for the chain Al–P oligomers with n>7, whereas analogous long B–P oligomers can exist as chain structures. Subsequent oligomerization enthalpies approach each other very closely for the ring and chain oligomers with an increase of n. However, these oligomers have very different electronic properties with band gaps below 0.2 eV for the chain [H2PBH2]15 and more than 5 eV for the ring isomer [H2PEH2]15. The molecular orbitals in the ring oligomers are highly delocalized, whereas for the chain isomers, the HOMO and LUMO are localized at the different ends of the oligomeric chain.

AB - Chain and ring [H2PEH2]n oligomers (E=B, Al; n=2–15) have been computationally studied at the B3LYP/def2-TZVP level of theory. A strong tendency to cyclization was found for the chain Al–P oligomers with n>7, whereas analogous long B–P oligomers can exist as chain structures. Subsequent oligomerization enthalpies approach each other very closely for the ring and chain oligomers with an increase of n. However, these oligomers have very different electronic properties with band gaps below 0.2 eV for the chain [H2PBH2]15 and more than 5 eV for the ring isomer [H2PEH2]15. The molecular orbitals in the ring oligomers are highly delocalized, whereas for the chain isomers, the HOMO and LUMO are localized at the different ends of the oligomeric chain.

KW - density functional calculations

KW - donor–acceptor systems

KW - electronic structures

KW - oligomerization

KW - phosphanylalane

KW - phosphanylborane

KW - MOLECULAR-STRUCTURE

KW - CRYSTAL-STRUCTURE

KW - PHOSPHANYLBORANES

KW - CATALYZED FORMATION

KW - PHOSPHORUS-BORON BONDS

KW - BASE

KW - ALUMINUM

KW - donor-acceptor systems

KW - SET MODEL CHEMISTRY

KW - PHOSPHINE-BORANE ADDUCTS

KW - ENERGIES

UR - http://www.scopus.com/inward/record.url?scp=85055474892&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/bp-alp-polymers-differ-structures-stability-electronic-properties-chain-ring-h2peh2n-oligomers-eb-al

U2 - 10.1002/chem.201803008

DO - 10.1002/chem.201803008

M3 - Article

C2 - 30091202

AN - SCOPUS:85055474892

VL - 24

SP - 17046

EP - 17054

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 0947-6539

IS - 64

ER -

ID: 35950291