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无定形和结晶尿素冰的红外光谱。

Infrared spectra of amorphous and crystalline urea ices.

机构信息

Instituto de Estructura de la Materia, IEM-CSIC, Serrano 123, 28006 Madrid, Spain.

出版信息

Phys Chem Chem Phys. 2021 Oct 13;23(39):22344-22351. doi: 10.1039/d1cp03503g.

Abstract

Urea is a molecule of great interest in chemistry and biology. In particular, it is considered a key building block in prebiotic chemistry on Earth. The hypothesis of its possible exogenous origin has been reinforced after the recent detection of this molecule in the interstellar medium, where it is believed to form in the ice mantles of dust grains. In this work the infrared spectra of urea ices and urea:HO ice mixtures have been studied both experimentally and theoretically. Urea ices were generated by vapour deposition at temperatures between 10 K and 270 K. It was found that an amorphous phase is formed at temperatures below 200 K. A theoretical modelling of crystalline urea and of a tentative amorphous urea solid phase, as well as of amorphous urea:HO ice mixtures, has been performed. The corresponding infrared spectra were simulated with density functional theory. The main spectral features observed in the various solid samples are interpreted with the help of the theoretical results. Infrared band strengths are also provided for amorphous and crystalline urea. The infrared spectroscopic information given in this work is expected to be useful for the detection and quantification of urea in astrophysical ices.

摘要

尿素是化学和生物学中非常重要的分子。特别是,它被认为是地球上前生物化学的关键构建块。在星际介质中检测到这种分子后,其可能的外源起源假说得到了加强,人们认为它在尘埃颗粒的冰壳中形成。在这项工作中,我们通过实验和理论研究了尿素冰和尿素:HO 冰混合物的红外光谱。尿素冰是在 10 K 至 270 K 的温度下通过蒸汽沉积生成的。结果发现,在低于 200 K 的温度下形成非晶相。对结晶尿素和暂定的无定形尿素固相以及无定形尿素:HO 冰混合物进行了理论建模。用密度泛函理论模拟了相应的红外光谱。借助理论结果解释了在各种固体样品中观察到的主要光谱特征。还为无定形和结晶尿素提供了红外带强度。本工作提供的红外光谱信息有望用于检测和定量天体物理冰中的尿素。

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