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Vibrational Spectroscopy of a Potential Interstellar Ion: Protonated Methyl Formate
The Astrophysical Journal ( IF 4.9 ) Pub Date : 2020-07-26 , DOI: 10.3847/1538-4357/ab994c Kuntal Chatterjee , Otto Dopfer
The Astrophysical Journal ( IF 4.9 ) Pub Date : 2020-07-26 , DOI: 10.3847/1538-4357/ab994c Kuntal Chatterjee , Otto Dopfer
The abundance of methyl formate (MF, HCOOCH 3 ) in star-forming regions of the interstellar medium (ISM) suggests the presence of protonated MF (H + MF). However, no spectroscopic data exist for isolated H + MF. Here, we address the vibrational properties of H + MF and its H + MF-L n ≤2 clusters (L = Ar/N 2 ) by infrared photodissociation (IRPD) spectroscopy and density functional theory calculations. Protonation of MF occurs at the CO oxygen, resulting in four different isomers arising from the syn / anti (s/a) and cis / trans (c/t) orientation between OCH 3 and the excess proton. H + MF photofragments into protonated methanol by CO elimination. The IRPD spectrum exhibits redshifted OH stretch bands of the most stable H + MF(t/s) and H + MF(c/a) conformers because of the high internal energy required for dissociation. Tagging of H + MF wit...
中文翻译:
潜在星际离子的振动光谱:质子化的甲基甲酸酯
星际介质(ISM)的恒星形成区域中存在大量的甲酸甲酯(MF,HCOOCH 3),表明存在质子化的MF(H + MF)。但是,对于分离的H + MF,没有光谱数据。在这里,我们通过红外光解离(IRPD)光谱和密度泛函理论计算来解决H + MF及其H + MF-L n≤2团簇(L = Ar / N 2)的振动特性。MF的质子化发生在CO氧处,导致OCH 3与过量质子之间的顺/反(s / a)和顺/反(c / t)取向产生四种不同的异构体。H + MF光片段通过CO消除转化为质子化的甲醇。由于解离所需的高内能,IRPD光谱显示出最稳定的H + MF(t / s)和H + MF(c / a)构象异构体的红移OH拉伸带。使用H + MF标记
更新日期:2020-07-27
中文翻译:
潜在星际离子的振动光谱:质子化的甲基甲酸酯
星际介质(ISM)的恒星形成区域中存在大量的甲酸甲酯(MF,HCOOCH 3),表明存在质子化的MF(H + MF)。但是,对于分离的H + MF,没有光谱数据。在这里,我们通过红外光解离(IRPD)光谱和密度泛函理论计算来解决H + MF及其H + MF-L n≤2团簇(L = Ar / N 2)的振动特性。MF的质子化发生在CO氧处,导致OCH 3与过量质子之间的顺/反(s / a)和顺/反(c / t)取向产生四种不同的异构体。H + MF光片段通过CO消除转化为质子化的甲醇。由于解离所需的高内能,IRPD光谱显示出最稳定的H + MF(t / s)和H + MF(c / a)构象异构体的红移OH拉伸带。使用H + MF标记