Free-jet absorption millimeter-wave spectrum of 2’-aminoacetophenone

IF 1.4 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy Pub Date : 2025-01-01 DOI:10.1016/j.jms.2024.111966

Salvatore Boi , Sonia Melandri , Luca Evangelisti , Assimo Maris

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引用次数: 0

Abstract

The rotational spectrum of 2’-aminoacetophenone has been recorded and assigned using a Stark-modulated Free-Jet Absorption Millimeter-Wave (FJ-AMMW) spectrometer in the 59.6–74.4 GHz frequency range. Some transition lines show a hyperfine structure due to the internal rotation of the methyl group. A global fitting including previous measurements performed in the microwave region allowed the determination of the

D_{J}

and

D_{K}

quartic centrifugal distortion constants and methyl internal rotation barrier

V_{3}

= 644(3) cm⁻¹ value. The A–E tunnelling splitting is estimated to be

Δ_{0}

= 23 MHz. Calculations at the MP2/aug-cc-pVTZ level underestimate the height of the

V_{3}

barrier by about 23 cm⁻¹. This difference increases to 150 cm⁻¹ with B3LYP-D3(BJ)/Def2-TZVP.

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来源期刊

Journal of Molecular Spectroscopy 物理-光谱学

CiteScore

2.70

自引率

21.40%

发文量

审稿时长

29 days

期刊介绍： The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.