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Conformer Distributions of n-Propyl Cyanide in the Gas Phase and Following Ice Sublimation Measured by Broadband Rotational Spectroscopy
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2024-01-02 , DOI: 10.1021/acsearthspacechem.3c00332 Anudha Kanaherarachchi 1 , Travis Hager 1 , Quentin Borengasser 1 , Bernadette M. Broderick 1
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2024-01-02 , DOI: 10.1021/acsearthspacechem.3c00332 Anudha Kanaherarachchi 1 , Travis Hager 1 , Quentin Borengasser 1 , Bernadette M. Broderick 1
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The conformer distribution of normal-propyl cyanide is investigated using broadband chirped pulse rotational spectroscopy in the millimeter-wave regime coupled with buffer gas cooling. Here we explore the relative abundances of the anti and gauche conformers following room-temperature gas-phase injection into a 25 K buffer gas cell and compare to that which is observed following temperature-programmed desorption from an ice surface, similar to the slow warm-up experienced by ice grains as they approach warmer regions within the interstellar medium. The conformer distributions observed in the gas phase from room-temperature injection are then used to determine their relative energies, an important parameter needed to interpret the isomer and conformer abundances derived from astronomical observations. We find the gauche conformer to be the most stable species by ∼97 ± 21 cm–1. We further examine the relative conformer abundances following ice desorption, which are distinct from those following the gas-phase introduction. The ratios measured off the ice correspond to a conformer temperature of ∼56 K, which is much lower than their sublimation temperature of 170 K.
中文翻译：
用宽带旋转光谱测量正丙氰在气相和冰升华后的构象分布
使用毫米波范围内的宽带啁啾脉冲旋转光谱以及缓冲气体冷却来研究正丙氰的构象异构体分布。在这里，我们探索了室温气相注入 25 K 缓冲气室后反构象异构体和左构象构象异构体的相对丰度，并与从冰表面进行程序升温解吸后观察到的相对丰度进行比较，类似于缓慢的升温过程。当冰粒接近星际介质内较温暖的区域时，它们会经历上升。然后，利用室温注射在气相中观察到的构象异构体分布来确定它们的相对能量，这是解释从天文观测中得出的异构体和构象异构体丰度所需的重要参数。我们发现，gauche构象异构体是最稳定的物种，约 97 ± 21 cm –1。我们进一步检查了冰解吸后的相对构象异构体丰度，这与气相引入后的相对构象异构体丰度不同。在冰上测得的比率对应于约 56 K 的构象温度，这远低于其 170 K 的升华温度。
更新日期：2024-01-02
中文翻译：
用宽带旋转光谱测量正丙氰在气相和冰升华后的构象分布
使用毫米波范围内的宽带啁啾脉冲旋转光谱以及缓冲气体冷却来研究正丙氰的构象异构体分布。在这里，我们探索了室温气相注入 25 K 缓冲气室后反构象异构体和左构象构象异构体的相对丰度，并与从冰表面进行程序升温解吸后观察到的相对丰度进行比较，类似于缓慢的升温过程。当冰粒接近星际介质内较温暖的区域时，它们会经历上升。然后，利用室温注射在气相中观察到的构象异构体分布来确定它们的相对能量，这是解释从天文观测中得出的异构体和构象异构体丰度所需的重要参数。我们发现，gauche构象异构体是最稳定的物种，约 97 ± 21 cm –1。我们进一步检查了冰解吸后的相对构象异构体丰度，这与气相引入后的相对构象异构体丰度不同。在冰上测得的比率对应于约 56 K 的构象温度，这远低于其 170 K 的升华温度。
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