The microwave spectroscopy study of 1,2-dimethoxyethane

被引：10
|
作者：
Li, Weixing [1 ]
Vigorito, Annalisa [1 ]
Calabrese, Camilla [1 ]
Evangelisti, Luca [1 ]
Favero, Laura B. [2 ]
Maris, Assimo [1 ]
Melandri, Sonia [1 ]
机构：
[1] Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, I-40126 Bologna, Italy
[2] CNR, ISMN, Sez Bologna, Via Gobetti 101, I-40129 Bologna, Italy
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2017年 / 337卷
关键词：
Rotational spectroscopy; Supersonic expansion; 1,2-Dimethoxyethane; Molecular structure; Methyl internal rotation; AB-INITIO CALCULATIONS; ROTATIONAL SPECTRUM; INTERNAL-ROTATION; DYNAMICS; METHYL; CONFORMATION; SIMULATION; PHASE; EQUILIBRIUM; RELAXATION;
D O I：
10.1016/j.jms.2017.02.015
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The pure rotational spectrum of 1,2-dimethoxyethane was measured in the 6-18 and 59.6-74.4 GHz frequency ranges using a cavity-based pulsed jet Fourier transform microwave spectrometer and a Stark modulated free jet millimeter-wave absorption spectrometer, respectively. Two conformers, TGT and TGG', have been identified, together with their mono -substituted C-13 isotopologues. Each rotational transition is split into several components due to the two methyl groups internal rotations. The corresponding V-3 barriers have been experimentally determined. MP2/6-311++G(d,p) calculations have provided the determination of the conformational stabilities, structures and spectroscopic parameters. (C) 2017 Elsevier Inc. All rights reserved.
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页码：3 / 8
页数：6
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