Mechanism of water addition to silatriafulvenes and silapentafulvenes

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The mechanisms of water (monomeric and dimeric) and methanol addition to 4-silatriafulvene and water addition to 3-silatriafulvene, 5-silapentafulvene, 6-silapentafulvene, and related ring-containing silenes were investigated at the B3LYP/6-31G(d), MP2/6-311++G(d,p), and CBS-QB3 levels of theory, van der Waals complexes and transitions states have been located for all reaction pathways. It is shown that the aromaticity of 4-silatriafulvene and 6-silapentafulvene influences to a great extent both the normal and abnormal addition channels. The nature of the van der Waals complex and the barrier heights are seriously affected by the conservation or loss of aromatic stabilization energy during the reaction.

Original languageEnglish
Pages (from-to)2723-2729
Number of pages7
JournalOrganometallics
Volume27
Issue number12
DOIs
Publication statusPublished - Jun 23 2008

Fingerprint

Water
water
Methanol
Conservation
Stabilization
conservation
methyl alcohol
stabilization
rings
energy

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

Cite this

Mechanism of water addition to silatriafulvenes and silapentafulvenes. / Oláh, Julianna; Veszprémi, Tamás.

In: Organometallics, Vol. 27, No. 12, 23.06.2008, p. 2723-2729.

Research output: Contribution to journalArticle

@article{7f98cac1e8d84acb9d495782d1713ed9,
title = "Mechanism of water addition to silatriafulvenes and silapentafulvenes",
abstract = "The mechanisms of water (monomeric and dimeric) and methanol addition to 4-silatriafulvene and water addition to 3-silatriafulvene, 5-silapentafulvene, 6-silapentafulvene, and related ring-containing silenes were investigated at the B3LYP/6-31G(d), MP2/6-311++G(d,p), and CBS-QB3 levels of theory, van der Waals complexes and transitions states have been located for all reaction pathways. It is shown that the aromaticity of 4-silatriafulvene and 6-silapentafulvene influences to a great extent both the normal and abnormal addition channels. The nature of the van der Waals complex and the barrier heights are seriously affected by the conservation or loss of aromatic stabilization energy during the reaction.",
author = "Julianna Ol{\'a}h and Tam{\'a}s Veszpr{\'e}mi",
year = "2008",
month = "6",
day = "23",
doi = "10.1021/om7011826",
language = "English",
volume = "27",
pages = "2723--2729",
journal = "Organometallics",
issn = "0276-7333",
publisher = "American Chemical Society",
number = "12",

}

TY - JOUR

T1 - Mechanism of water addition to silatriafulvenes and silapentafulvenes

AU - Oláh, Julianna

AU - Veszprémi, Tamás

PY - 2008/6/23

Y1 - 2008/6/23

N2 - The mechanisms of water (monomeric and dimeric) and methanol addition to 4-silatriafulvene and water addition to 3-silatriafulvene, 5-silapentafulvene, 6-silapentafulvene, and related ring-containing silenes were investigated at the B3LYP/6-31G(d), MP2/6-311++G(d,p), and CBS-QB3 levels of theory, van der Waals complexes and transitions states have been located for all reaction pathways. It is shown that the aromaticity of 4-silatriafulvene and 6-silapentafulvene influences to a great extent both the normal and abnormal addition channels. The nature of the van der Waals complex and the barrier heights are seriously affected by the conservation or loss of aromatic stabilization energy during the reaction.

AB - The mechanisms of water (monomeric and dimeric) and methanol addition to 4-silatriafulvene and water addition to 3-silatriafulvene, 5-silapentafulvene, 6-silapentafulvene, and related ring-containing silenes were investigated at the B3LYP/6-31G(d), MP2/6-311++G(d,p), and CBS-QB3 levels of theory, van der Waals complexes and transitions states have been located for all reaction pathways. It is shown that the aromaticity of 4-silatriafulvene and 6-silapentafulvene influences to a great extent both the normal and abnormal addition channels. The nature of the van der Waals complex and the barrier heights are seriously affected by the conservation or loss of aromatic stabilization energy during the reaction.

UR - http://www.scopus.com/inward/record.url?scp=47249086936&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=47249086936&partnerID=8YFLogxK

U2 - 10.1021/om7011826

DO - 10.1021/om7011826

M3 - Article

AN - SCOPUS:47249086936

VL - 27

SP - 2723

EP - 2729

JO - Organometallics

JF - Organometallics

SN - 0276-7333

IS - 12

ER -