Noriega Lisset, Gonzalez-Ortiz Luis Armando, Ortíz-Chi Filiberto, Ramírez Sandra I, 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, México.
Conahcyt-Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Mérida 97310, Yucatán, México.
J Phys Chem A. 2024 Aug 15;128(32):6757-6762. doi: 10.1021/acs.jpca.4c04102. Epub 2024 Aug 1.
Ethylene glycol (CHO), the only diol detected in the interstellar medium (ISM), is a key component in the synthesis of prebiotic sugars. Its structural isomer, methoxymethanol, has also been found in the ISM. Our results show that neither ethylene glycol (ethane-1,2-diol) nor methoxymethanol is the most stable isomer. Using high-level computational methods, we identified five isomers: two diols, one hydroxy ether, and two peroxides. The geminal diol 1,1-ethanediol (ethane-1,1-diol) is the most stable isomer, although it has not been detected in the ISM, whereas the two peroxides are less stable than the geminal diol by 60 kcal/mol. This study also provides the rotational constants and dipole moment for each conformer of every CHO isomer.
乙二醇（CHO）是在星际介质（ISM）中检测到的唯一二醇，是合成益生元糖类的关键成分。其结构异构体甲氧基甲醇也已在星际介质中被发现。我们的结果表明，乙二醇（乙烷 - 1,2 - 二醇）和甲氧基甲醇都不是最稳定的异构体。使用高级计算方法，我们确定了五种异构体：两种二醇、一种羟基醚和两种过氧化物。偕二醇1,1 - 乙烷二醇（乙烷 - 1,1 - 二醇）是最稳定的异构体，尽管它尚未在星际介质中被检测到，而两种过氧化物的稳定性比偕二醇低60千卡/摩尔。这项研究还提供了每种CHO异构体的每个构象体的转动常数和偶极矩。
