A JOINT THEORETICAL AND EXPERIMENTAL STUDY OF THE SiH2OO ISOMERIC SYSTEM

McCarthy, Michael C.

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Description

Title

A JOINT THEORETICAL AND EXPERIMENTAL STUDY OF THE SiH2OO ISOMERIC SYSTEM

Author(s)

McCarthy, Michael C.

Contributor(s)

Gauss, Jürgen

Issue Date

23-Jun-15

Keyword(s)

Conformers, isomers, chirality, stereochemistry

Abstract

In contrast to the CH$_2$OO isomers, those of SiH$_2$OO have received relatively little attention, either theoretically or experimentally. High-level coupled cluster calculations predict a much different energy ordering in comparison to that found for CH$_2$OO, with the three conformers of Si-dihydroxycarbene, HOSiOH, most stable, followed by the Si-analogues of textit{cis} and textit{trans} formic acid, and then a cyclic isomer with $C_{2v}$ symmetry, $c$-SiH$_2$OO. Guided by these theoretical predictions, rotational lines of the textit{cis}, textit{trans} isomer of HOSiOH, as well as $c$-SiH$_2$OO, have been detected by Fourier transform microwave spectroscopy. The lines of the cyclic form are sufficiently strong that several rare isotopic species have also been found, enabling, in combination with calculated vibrational corrections, a precise semi-experimental structure to be derived. This talk will provide a status report on our joint study of this unusual isomeric system, and an update on searches for still other isomers.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79302

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