Boron-nitrogen analogues of cyclo[18]carbon

Fabio Pichierri

doi:10.1016/j.cplett.2019.136860

Boron-nitrogen analogues of cyclo[18]carbon

Fabio Pichierri

ENG - Chemical Engineering

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

15 Citations (Scopus)

Abstract

An explorative quantum chemical study of the boron-nitrogen (BN) analogues of cyclo[18]carbon (C₁₈) is performed. The molecular geometries of nineteen BN analogues were optimized and their relative stability, normal modes of vibration, frontier orbitals, and the topology of the electronic charge densities were analyzed. The geometry predicted for the inorganic analogue B₉N₉ is a nearly-perfect nonagon with nine NBN edges and a HOMO–LUMO gap significantly larger (9.04 vs 5.71 eV) than that of C₁₈. Thus the higher kinetic stability expected for B₉N₉ makes it an interesting synthetic target.

Original language	English
Article number	136860
Journal	Chemical Physics Letters
Volume	738
DOIs	https://doi.org/10.1016/j.cplett.2019.136860
Publication status	Published - 2020 Jan

Keywords

BN bonding
DFT
Nanocarbons
Polyynes
Ring molecules

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10.1016/j.cplett.2019.136860

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title = "Boron-nitrogen analogues of cyclo[18]carbon",

abstract = "An explorative quantum chemical study of the boron-nitrogen (BN) analogues of cyclo[18]carbon (C18) is performed. The molecular geometries of nineteen BN analogues were optimized and their relative stability, normal modes of vibration, frontier orbitals, and the topology of the electronic charge densities were analyzed. The geometry predicted for the inorganic analogue B9N9 is a nearly-perfect nonagon with nine NBN edges and a HOMO–LUMO gap significantly larger (9.04 vs 5.71 eV) than that of C18. Thus the higher kinetic stability expected for B9N9 makes it an interesting synthetic target.",

keywords = "BN bonding, DFT, Nanocarbons, Polyynes, Ring molecules",

author = "Fabio Pichierri",

note = "Funding Information: I thank the Department of Applied Chemistry of the Graduate School of Engineering of Tohoku University for support. An anonymous reviewer is gratefully acknowledged for his or her comments on the symmetry of the frontier orbitals. Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2020",

month = jan,

doi = "10.1016/j.cplett.2019.136860",

language = "English",

volume = "738",

journal = "Chemical Physics Letters",

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T1 - Boron-nitrogen analogues of cyclo[18]carbon

AU - Pichierri, Fabio

N1 - Funding Information: I thank the Department of Applied Chemistry of the Graduate School of Engineering of Tohoku University for support. An anonymous reviewer is gratefully acknowledged for his or her comments on the symmetry of the frontier orbitals. Publisher Copyright: © 2019 Elsevier B.V.

PY - 2020/1

Y1 - 2020/1

N2 - An explorative quantum chemical study of the boron-nitrogen (BN) analogues of cyclo[18]carbon (C18) is performed. The molecular geometries of nineteen BN analogues were optimized and their relative stability, normal modes of vibration, frontier orbitals, and the topology of the electronic charge densities were analyzed. The geometry predicted for the inorganic analogue B9N9 is a nearly-perfect nonagon with nine NBN edges and a HOMO–LUMO gap significantly larger (9.04 vs 5.71 eV) than that of C18. Thus the higher kinetic stability expected for B9N9 makes it an interesting synthetic target.

AB - An explorative quantum chemical study of the boron-nitrogen (BN) analogues of cyclo[18]carbon (C18) is performed. The molecular geometries of nineteen BN analogues were optimized and their relative stability, normal modes of vibration, frontier orbitals, and the topology of the electronic charge densities were analyzed. The geometry predicted for the inorganic analogue B9N9 is a nearly-perfect nonagon with nine NBN edges and a HOMO–LUMO gap significantly larger (9.04 vs 5.71 eV) than that of C18. Thus the higher kinetic stability expected for B9N9 makes it an interesting synthetic target.

KW - BN bonding

KW - DFT

KW - Nanocarbons

KW - Polyynes

KW - Ring molecules

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SN - 0009-2614

VL - 738

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

Boron-nitrogen analogues of cyclo[18]carbon

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Keywords

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