Structure, bonding, and heats of formation of silatitanacyclobutanes

Vassiliki Aiexandra Glezakou; Mark S. Gordon

doi:10.1021/jp971653d

Structure, bonding, and heats of formation of silatitanacyclobutanes

Vassiliki Aiexandra Glezakou, Mark S. Gordon

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Abstract

The MP2/TZVP geometries and the standard heats of formation at 0 and 298.15 K of 1,2- and 1,3-silatitanacyclobutanes and a number of smaller Ti- and/or Si-containing alkanes are calculated using the G2 model. The G2 procedure was suitably modified to allow for treatment of first-row transition elements and was directly applied to the reference compounds, which were subsequently connected to the two rings via the appropriate homodesmic reactions. The expected accuracy should be on the order of 3 kcal mol^-1. Bonding and structural characteristics are discussed in terms of Boys localized orbitals and Bader density analysis.

Original language	English
Pages (from-to)	8714-8719
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	101
Issue number	46
DOIs	https://doi.org/10.1021/jp971653d
State	Published - Nov 13 1997
Externally published	Yes

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abstract = "The MP2/TZVP geometries and the standard heats of formation at 0 and 298.15 K of 1,2- and 1,3-silatitanacyclobutanes and a number of smaller Ti- and/or Si-containing alkanes are calculated using the G2 model. The G2 procedure was suitably modified to allow for treatment of first-row transition elements and was directly applied to the reference compounds, which were subsequently connected to the two rings via the appropriate homodesmic reactions. The expected accuracy should be on the order of 3 kcal mol-1. Bonding and structural characteristics are discussed in terms of Boys localized orbitals and Bader density analysis.",

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AU - Glezakou, Vassiliki Aiexandra

AU - Gordon, Mark S.

PY - 1997/11/13

Y1 - 1997/11/13

N2 - The MP2/TZVP geometries and the standard heats of formation at 0 and 298.15 K of 1,2- and 1,3-silatitanacyclobutanes and a number of smaller Ti- and/or Si-containing alkanes are calculated using the G2 model. The G2 procedure was suitably modified to allow for treatment of first-row transition elements and was directly applied to the reference compounds, which were subsequently connected to the two rings via the appropriate homodesmic reactions. The expected accuracy should be on the order of 3 kcal mol-1. Bonding and structural characteristics are discussed in terms of Boys localized orbitals and Bader density analysis.

AB - The MP2/TZVP geometries and the standard heats of formation at 0 and 298.15 K of 1,2- and 1,3-silatitanacyclobutanes and a number of smaller Ti- and/or Si-containing alkanes are calculated using the G2 model. The G2 procedure was suitably modified to allow for treatment of first-row transition elements and was directly applied to the reference compounds, which were subsequently connected to the two rings via the appropriate homodesmic reactions. The expected accuracy should be on the order of 3 kcal mol-1. Bonding and structural characteristics are discussed in terms of Boys localized orbitals and Bader density analysis.

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U2 - 10.1021/jp971653d

DO - 10.1021/jp971653d

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SP - 8714

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 46

ER -

Structure, bonding, and heats of formation of silatitanacyclobutanes

Abstract

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