Theoretical proposal of planar silicon oligomer and silicon benzene

Masae Takahashi; Yoshiyuki Kawazoe

doi:10.1016/j.commatsci.2005.03.018

Theoretical proposal of planar silicon oligomer and silicon benzene

Masae Takahashi, Yoshiyuki Kawazoe

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

10 Citations (Scopus)

Abstract

This paper proposes theoretically a new silicon π system where π electrons delocalize on sp²-hybridized silicon backbone similar to carbon π systems, based on a careful insight into the difference in character between the carbon 2p and silicon 3p orbitals. We found planar and acyclic silicon oligomers and D_6h silicon benzene as equilibrium structures. The D_6h silicon benzene shows a large negative value of nucleus-independent chemical shift, which indicates that it is an aromatic molecule.

Original language	English
Pages (from-to)	30-35
Number of pages	6
Journal	Computational Materials Science
Volume	36
Issue number	1-2
DOIs	https://doi.org/10.1016/j.commatsci.2005.03.018
Publication status	Published - 2006 May

Keywords

Ab initio MO calculations
Aromaticity
Conjugation
Polymers
Silicon

Access to Document

10.1016/j.commatsci.2005.03.018

Cite this

@article{64170072fee8490885b17bd4d66167e7,

title = "Theoretical proposal of planar silicon oligomer and silicon benzene",

abstract = "This paper proposes theoretically a new silicon π system where π electrons delocalize on sp2-hybridized silicon backbone similar to carbon π systems, based on a careful insight into the difference in character between the carbon 2p and silicon 3p orbitals. We found planar and acyclic silicon oligomers and D6h silicon benzene as equilibrium structures. The D6h silicon benzene shows a large negative value of nucleus-independent chemical shift, which indicates that it is an aromatic molecule.",

keywords = "Ab initio MO calculations, Aromaticity, Conjugation, Polymers, Silicon",

author = "Masae Takahashi and Yoshiyuki Kawazoe",

note = "Funding Information: We gratefully acknowledge the support of the Ministry of Education, Science, Sports, and Culture of Japan (Grant No. 16310080). The authors would like to express their gratitude to the crews for the continuous support of supercomputers at the Institute for Materials Research, Tohoku University.",

year = "2006",

month = may,

doi = "10.1016/j.commatsci.2005.03.018",

language = "English",

volume = "36",

pages = "30--35",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Theoretical proposal of planar silicon oligomer and silicon benzene

AU - Takahashi, Masae

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: We gratefully acknowledge the support of the Ministry of Education, Science, Sports, and Culture of Japan (Grant No. 16310080). The authors would like to express their gratitude to the crews for the continuous support of supercomputers at the Institute for Materials Research, Tohoku University.

PY - 2006/5

Y1 - 2006/5

N2 - This paper proposes theoretically a new silicon π system where π electrons delocalize on sp2-hybridized silicon backbone similar to carbon π systems, based on a careful insight into the difference in character between the carbon 2p and silicon 3p orbitals. We found planar and acyclic silicon oligomers and D6h silicon benzene as equilibrium structures. The D6h silicon benzene shows a large negative value of nucleus-independent chemical shift, which indicates that it is an aromatic molecule.

AB - This paper proposes theoretically a new silicon π system where π electrons delocalize on sp2-hybridized silicon backbone similar to carbon π systems, based on a careful insight into the difference in character between the carbon 2p and silicon 3p orbitals. We found planar and acyclic silicon oligomers and D6h silicon benzene as equilibrium structures. The D6h silicon benzene shows a large negative value of nucleus-independent chemical shift, which indicates that it is an aromatic molecule.

KW - Ab initio MO calculations

KW - Aromaticity

KW - Conjugation

KW - Polymers

KW - Silicon

UR - http://www.scopus.com/inward/record.url?scp=33645033148&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33645033148&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2005.03.018

DO - 10.1016/j.commatsci.2005.03.018

M3 - Article

AN - SCOPUS:33645033148

SN - 0927-0256

VL - 36

SP - 30

EP - 35

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1-2

ER -

Theoretical proposal of planar silicon oligomer and silicon benzene

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this