硝酸正丁酯构象异构体的微波光谱

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Susanna L. Stephens , Eléonore Antonelli , Alexander B. Seys , Ha Vinh Lam Nguyen , Stewart E. Novick , S.A. Cooke , Thomas A. Blake
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引用次数: 0

摘要

利用宽带啁啾和窄带脉冲激发分子射流傅立叶变换微波光谱仪在5 ~ 20 GHz频率范围内记录了硝酸正丁酯的微波光谱。量子化学结构分析得出了13种稳定的构象。其中,在实验光谱中观察到5种能量最稳定的构象。最稳定的构象是一个具有反扭扭反构象(AGA)的丁基链,其中γ-碳原子在硝酸盐平面外约64°。对于该构象,可以测量所有13C和15N次要同位素物的光谱。还观察到具有直丁基链的构象(AAA)和其他三个构象(GAA, GGA和AGG)。可以推导出精确的旋转常数、离心畸变常数和14N核四极耦合常数,并与理论值进行比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

The microwave spectra of the conformers of n-butyl nitrate

The microwave spectra of the conformers of n-butyl nitrate

The microwave spectrum of n-butyl nitrate was recorded in the 5 to 20 GHz frequency range using broadband chirp and narrowband pulse excitation molecular jet Fourier transform microwave spectrometers. A quantum chemistry structural analysis yielded thirteen stable conformers. Among them, the five most energetically stable conformers were observed in the experimental spectra. The most stable conformer features a butyl chain with an anti-gauche-anti conformation (AGA) where the γ-carbon atom is about 64° out of the nitrate plane. For this conformer, spectra of all 13C and 15N minor isotopologues could be measured. The conformer with a straight butyl chain (AAA), and three other conformers (GAA, GGA, and AGG) were also observed. Accurate rotational constants, centrifugal distortion constants, and 14N nuclear quadrupole coupling constants could be deduced and compared to the theoretical values.

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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
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.
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