Bridged structures in multiply bonded silicon compounds: Disilyne, protonated disilyne and disilene

Hans Joachim Köhler; Hans Lischka

doi:10.1016/0009-2614(84)87036-0

Bridged structures in multiply bonded silicon compounds: Disilyne, protonated disilyne and disilene

Hans Joachim Köhler, Hans Lischka

Chemistry and Biochemistry

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

59 Scopus citations

Abstract

Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si₂H₂ is the most stable structure. For protonated disilyne (Si₂H³⁺) a bridged D_3h structure is the global mimimum. Two bridged structures of C_2v and C_2h symmetry are found in the case of disilene (Si₂H₄) which are only 14-17 kcal/mol above the D_2h structure.

Original language	English
Pages (from-to)	33-40
Number of pages	8
Journal	Chemical Physics Letters
Volume	112
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(84)87036-0
State	Published - Nov 23 1984

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title = "Bridged structures in multiply bonded silicon compounds: Disilyne, protonated disilyne and disilene",

abstract = "Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si2H2 is the most stable structure. For protonated disilyne (Si2H3+) a bridged D3h structure is the global mimimum. Two bridged structures of C2v and C2h symmetry are found in the case of disilene (Si2H4) which are only 14-17 kcal/mol above the D2h structure.",

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T2 - Disilyne, protonated disilyne and disilene

AU - Köhler, Hans Joachim

AU - Lischka, Hans

PY - 1984/11/23

Y1 - 1984/11/23

N2 - Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si2H2 is the most stable structure. For protonated disilyne (Si2H3+) a bridged D3h structure is the global mimimum. Two bridged structures of C2v and C2h symmetry are found in the case of disilene (Si2H4) which are only 14-17 kcal/mol above the D2h structure.

AB - Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si2H2 is the most stable structure. For protonated disilyne (Si2H3+) a bridged D3h structure is the global mimimum. Two bridged structures of C2v and C2h symmetry are found in the case of disilene (Si2H4) which are only 14-17 kcal/mol above the D2h structure.

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DO - 10.1016/0009-2614(84)87036-0

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