Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7810963 | Journal of Molecular Structure | 2011 | 8 Pages |
Abstract
Conformations of 1,1-diethoxyethane (DEE) were studied using matrix isolation infrared spectroscopy. Infrared features of the lowest energy, GâG±(tt) conformer and the first higher energy, TGâ(tt) conformer of matrix-isolated DEE were observed for the first time. The experiments were supported by ab initio computations performed at the HF and B3LYP levels, using a 6-31++G** basis set. The computed vibrational wavenumbers at the B3LYP/6-31++G** level for the GâG±(tt) and TGâ(tt) conformers, were found to agree well with the experimentally observed features, leading to a definitive assignment of the infrared features of these conformers of DEE. At the B3LYP/6-31++G** level, the energy of TGâ(tt) conformer was found to be 0.42 kcal/mol above the ground state GâG±(tt) conformer. AIM calculations were also performed to understand the role of intramolecular CHâ¯O interaction in the conformational preferences in DEE.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
V. Venkatesan, K.S. Viswanathan,