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Silaethene H 2 CSiH 2 : Millimeter Wave Spectrum and Ab Initio Calculations
Author(s) -
Bailleux Stephane,
Bogey Marcel,
Breidung Jürgen,
Bürger Hans,
Fajgar Radek,
Liu Yuyan,
Pola Josef,
Senzlober Michael,
Thiel Walter
Publication year - 1996
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199625131
Subject(s) - ab initio , extremely high frequency , spectrum (functional analysis) , millimeter , ab initio quantum chemistry methods , atomic physics , physics , chemistry , optics , quantum mechanics , molecule
139 rotational lines of the 28 Si isotopomer of free silaethene H 2 CSiH 2 ( 1 ) have been observed in the gas phase by millimeter wave spectroscopy. The search was guided by ab initio calculations at the MP 2 , CCSD, and CCSD(T) levels with TZ2Pf basis sets. The rotational constants determined experimentally and by ab initio methods for 1 with a planar C 2v ‐symmetric structure agree within about 0.5%. Compound 1 was best produced by vacuum pyrolysis of 5,6‐bis(trifluoromethyl)‐2‐silabicyclo[2.2.2]octa‐5,7‐diene in an Ar stream; 1 decomposes exponentially with a 1/ e lifetime at ambient temperature of 30±2 ms.
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