Glycine （C2H5NO2） was the first amino acid to be detected in space by the stardust space probe in Comet Wild2, and is used by living organisms to make proteins. We discuss three different reaction paths for the form...Glycine （C2H5NO2） was the first amino acid to be detected in space by the stardust space probe in Comet Wild2, and is used by living organisms to make proteins. We discuss three different reaction paths for the formation of glycine in interstellar space from some simpler molecules detected in the interstellar medium. The possibility of the formation of glycine in interstellar space is considered by radicalradical and radical-molecule interaction schemes using quantum chemical calculations with density functional theory at the B3LYP/6-31G （d,p） level. In the chemical pathways we discuss, a few reactions are found to be totally exothermic and barrierless while others are endothermic with a very small reaction barrier, thus giving rise to a high probability of forming glycine in interstellar space.展开更多
The interstellar medium, filling the vast space between stars, is a rich reser-voir of molecular material ranging from simple diatomic molecules to more com-plex, astrobiologically important molecules such as vinylcya...The interstellar medium, filling the vast space between stars, is a rich reser-voir of molecular material ranging from simple diatomic molecules to more com-plex, astrobiologically important molecules such as vinylcyanide, methylcyanodiac-cetylene, cyanoaUene, etc. Interstellar molecular cyanoallene is one of the most stableisomers of methylcynoacetylene. An attempt has been made to explore the possibilityof forming cyanoallene in interstellar space by radical-radical and radical-moleculeinteraction schemes in the gaseous phase. The formation of cyanoallene starting fromsome simple, neutral interstellar molecules and radicals has been studied using densityfunctional theory. The reaction energies and structures of the reactants and productsshow that the formation of cyanoallene is possible in the gaseous phase. Both of theconsidered reaction paths are totally exothermic and barrierless, thus giving rise to ahigh probability of occurrence. Rate constants for each step in the formation processof cyanoallene in both the reaction paths are estimated. A full vibrational analysishas been attempted for cyanoallene in the harmonic and anharmonic approximations.Anharmonic spectroscopic parameters such as rotational constants, rotation-vibrationcoupling constants and centrifugal distortion constants have been calculated.展开更多
基金Financial support to the authors Alka Misra and Shivani from University Grant Commission (UGC)Government of India is gratefully acknowledged through a major research project
文摘Glycine （C2H5NO2） was the first amino acid to be detected in space by the stardust space probe in Comet Wild2, and is used by living organisms to make proteins. We discuss three different reaction paths for the formation of glycine in interstellar space from some simpler molecules detected in the interstellar medium. The possibility of the formation of glycine in interstellar space is considered by radicalradical and radical-molecule interaction schemes using quantum chemical calculations with density functional theory at the B3LYP/6-31G （d,p） level. In the chemical pathways we discuss, a few reactions are found to be totally exothermic and barrierless while others are endothermic with a very small reaction barrier, thus giving rise to a high probability of forming glycine in interstellar space.
文摘The interstellar medium, filling the vast space between stars, is a rich reser-voir of molecular material ranging from simple diatomic molecules to more com-plex, astrobiologically important molecules such as vinylcyanide, methylcyanodiac-cetylene, cyanoaUene, etc. Interstellar molecular cyanoallene is one of the most stableisomers of methylcynoacetylene. An attempt has been made to explore the possibilityof forming cyanoallene in interstellar space by radical-radical and radical-moleculeinteraction schemes in the gaseous phase. The formation of cyanoallene starting fromsome simple, neutral interstellar molecules and radicals has been studied using densityfunctional theory. The reaction energies and structures of the reactants and productsshow that the formation of cyanoallene is possible in the gaseous phase. Both of theconsidered reaction paths are totally exothermic and barrierless, thus giving rise to ahigh probability of occurrence. Rate constants for each step in the formation processof cyanoallene in both the reaction paths are estimated. A full vibrational analysishas been attempted for cyanoallene in the harmonic and anharmonic approximations.Anharmonic spectroscopic parameters such as rotational constants, rotation-vibrationcoupling constants and centrifugal distortion constants have been calculated.
