Molecular structure and ring tunneling of phenyl formate as observed by microwave spectroscopy and quantum chemistry

被引：14

作者：

Ferres, Lynn ^{[1
]}

Mouhib, Halima ^{[1
,2
]}

Stahl, Wolfgang ^{[1
]}

Schwell, Martin ^{[3
]}

Ha Vinh Lam Nguyen ^{[3
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, Landoltweg 2, D-52074 Aachen, Germany

[2] Univ Paris Est, CNRS, Lab Modelisat & Simulat Multi Echelle, MSME,UMR 8208, 5 Bd Descartes, F-77454 Marne La Vallee, France

[3] Univ Paris Diderot, Univ Paris Est Creteil, CNRS, LISA,UMR 7583, 61 Ave Gen de Gaulle, F-94010 Creteil, France

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2017年 / 337卷

关键词：

Rotational spectroscopy; Phenyl ring tunneling; Double minimum potential; INTERNAL-ROTATION; 2; CONFORMERS; GAS-PHASE; SPECTRUM; ACETATE;

D O I：

10.1016/j.jms.2017.04.017

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：

Phenyl formate has been investigated by molecular jet Fourier-transform microwave spectroscopy in the frequency range from 2 to 26.5 GHz. Quantum chemical calculations at the MP2/6-311++G(d,p) level of theory indicate that this molecule does not have a plane of symmetry at equilibrium, and that the phenyl ring performs a large amplitude tunneling motion from one side of the C-s configuration to the other. The tilt angle of the ring out of the H-(C=O)O plane is 70 and the calculated tunneling barrier is only 28 cm(-1). The two lowest torsional states v(t) = 0 and 1 are assigned in the experimental spectrum and fitted using the program SPFIT/SPCAT. The Coriolis splitting AE between these states is 46.2231(25) GHz, very close to the value of 48.24 GHz calculated using a simple two-top torsional Hamiltonian of the formate group and the phenyl ring. (C) 2017 Elsevier Inc. All rights reserved.

引用

页码：59 / 64

页数：6

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