Silabenzene through divalent precursors at theoretical levels

Mohammad Zaman Kassaee; Farnaz Alipour Shakib; Mohammad Reza Momeni; Mehdi Ghambarian; Seyed Majid Musavi

doi:10.1007/s00706-008-0048-8

Silabenzene through divalent precursors at theoretical levels

Mohammad Zaman Kassaee
, Farnaz Alipour Shakib
, Mohammad Reza Momeni
, Mehdi Ghambarian
, Seyed Majid Musavi

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

7 Scopus citations

Abstract

Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.

Original language	English (US)
Pages (from-to)	33-38
Number of pages	6
Journal	Monatshefte fur Chemie
Volume	140
Issue number	1
DOIs	https://doi.org/10.1007/s00706-008-0048-8
State	Published - Jan 2009
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Chemistry

Keywords

Ab initio
DFT
Hydrogen migration
Silabenzene
Zip-zap mechanism

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10.1007/s00706-008-0048-8

Cite this

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title = "Silabenzene through divalent precursors at theoretical levels",

abstract = "Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.",

keywords = "Ab initio, DFT, Hydrogen migration, Silabenzene, Zip-zap mechanism",

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doi = "10.1007/s00706-008-0048-8",

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T1 - Silabenzene through divalent precursors at theoretical levels

AU - Kassaee, Mohammad Zaman

AU - Alipour Shakib, Farnaz

AU - Momeni, Mohammad Reza

AU - Ghambarian, Mehdi

AU - Musavi, Seyed Majid

PY - 2009/1

Y1 - 2009/1

N2 - Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.

AB - Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.

KW - Ab initio

KW - DFT

KW - Hydrogen migration

KW - Silabenzene

KW - Zip-zap mechanism

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DO - 10.1007/s00706-008-0048-8

M3 - Article

AN - SCOPUS:58549103897

SN - 0026-9247

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SP - 33

EP - 38

JO - Monatshefte fur Chemie

JF - Monatshefte fur Chemie

IS - 1

ER -

Silabenzene through divalent precursors at theoretical levels

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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