Noriega Lisset, Gonzalez-Ortiz Luis Armando, Ortíz-Chi Filiberto, Merino Gabriel
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km 6 Antigua Carretera a Progreso, Apdo. Postal 73, Cordemex 97310 Mérida, Yucatán, Mexico.
Secihti-Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km 6 Antigua Carretera a Progreso, Apdo. Postal 73, Cordemex 97310 Mérida, Yucatán, Mexico.
J Phys Chem A. 2025 May 29;129(21):4715-4723. doi: 10.1021/acs.jpca.5c01086. Epub 2025 May 15.
Nitrogen- and oxygen-containing molecules play a key role in interstellar chemistry, particularly as precursors to biologically relevant species such as amino acids. Among the CHNO isomers, 2-aminoethanol is the only one detected in the ISM. This study systematically explores the CHNO chemical space, identifying eight structural isomers, with 1-aminoethanol as the global minimum and methylaminomethanol, 11.5 kcal/mol higher in energy, as a viable higher-energy species. To assess their astrochemical relevance, we conducted a comprehensive conformational analysis and computed rotational constants to guide future spectroscopic searches. These findings provide critical insights into CHNO isomers, identifying new candidates for ISM detection and expanding our understanding of nitrogen- and oxygen-containing organic species in space.
含氮和氧的分子在星际化学中起着关键作用，尤其是作为诸如氨基酸等与生物相关物种的前体。在CHNO异构体中，2-氨基乙醇是在星际介质中检测到的唯一一种。本研究系统地探索了CHNO化学空间，确定了八种结构异构体，其中1-氨基乙醇能量最低，而甲基氨基甲醇能量比其高11.5千卡/摩尔，是一种可能存在的高能物种。为了评估它们在天体化学中的相关性，我们进行了全面的构象分析并计算了转动常数，以指导未来的光谱搜索。这些发现为CHNO异构体提供了关键见解，确定了星际介质检测的新候选物，并扩展了我们对太空中含氮和氧的有机物种的理解。
