The pure rotational spectrum of a Claisen rearrangement precursor Allyl Phenyl Ether using CP-FTMW spectroscopy

被引：4

作者：

Grubbs, G. S., II ^{[1
]}

Frank, Derek S. ^{[2
]}

Obenchain, Daniel A. ^{[2
]}

Cooke, S. A. ^{[3
]}

Novick, Stewart E. ^{[2
]}

机构：

[1] Missouri Univ Sci & Technol, Dept Chem, 142 Schrenk Hall,400 W 11th St, Rolla, MO 65409 USA

[2] Wesleyan Univ, Dept Chem, Hall Atwater Labs, 52 Lawn Ave, Middletown, CT 06459 USA

[3] SUNY Coll Purchase, Dept Social & Nat Sci, 735 Anderson Hill Rd, Purchase, NY 10577 USA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2016年 / 324卷

关键词：

Allyl Phenyl Ether; Chirped pulse; Rotational spectroscopy; Quantum chemistry;

D O I：

10.1016/j.jms.2016.04.001

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 a Claisen rearrangement precursor, Allyl Phenyl Ether (APE), has been measured on a chirped pulse Fourier transform microwave (CP-FTMW) spectrometer in the 8-14 GHz region. Rotational and centrifugal distortion constants for multiple conformations have been determined and are reported for the first time. This is the first study of a phenyl-containing ether where multiple conformers were experimentally observed all within their ground vibrational states. Quantum chemical calculations have been performed to isolate low energy geometries of APE and are implemented to aid in spectral assignment. Other structural parameters such as planar moments and inertial defects for the Allyl Phenyl Ether conformers are presented and compared to similar molecules. (C) 2016 Elsevier Inc. All rights reserved.

引用

页码：1 / 5

页数：5