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Journal ArticleDOI

Pathways to glycine and other amino acids in ultraviolet-irradiated astrophysical ices determined via quantum chemical modeling

David E. Woon
- 03 May 2002 - 
- Vol. 571, Iss: 2
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TLDR
In this article, the viability of various pathways to the formation of glycine, alanine, and serine in dilute H2O ice containing CH3OH and HCN was evaluated.
Abstract
A recent experimental study reported that glycine and other amino acids were formed when cryogenic H2O ice containing small amounts of CH3OH, NH3, and HCN was subjected to ultraviolet (UV) irradiation. Quantum chemical calculations were employed to evaluate the viability of various pathways to the formation of glycine, alanine, and serine in dilute H2O ice containing CH3OH and HCN. Under the experimental processing conditions of deposition and UV irradiation at 15 K followed by heating to room temperature, amino acids can form by recombining radicals produced by dehydrogenating H2O and CH3OH and subsequently hydrogenating HCN. The study indicates that isotopic substitution experiments would identify CH3OH as the source of the C atom in the COOH carboxylic acid group of the amino acids observed in the irradiation experiments, with the CO+OH reaction playing an important role. The remaining C and N atoms in glycine are predicted to originate from HCN via sequential hydrogenation to yield CH2NH2. Formation pathways for alanine and serine are also discussed.

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Citations
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Journal ArticleDOI

Interstellar Ice: The Infrared Space Observatory Legacy

TL;DR: In this article, the authors presented 2.5-30 mum spectra from the Short-Wavelength Spectrometer of the Infrared Space Observatory for a total of 23 sources, including embedded young stellar objects spanning a wide range of mass and luminosity.
Journal ArticleDOI

A Three-phase Chemical Model of Hot Cores: The Formation of Glycine

TL;DR: In this article, a new chemical model was presented that simulates fully coupled gas-phase, grain-surface, and bulk-ice chemistry in hot cores, including the presence of glycine (NH2CH2COOH), the simplest amino acid.
Journal ArticleDOI

Detection of amino acetonitrile in Sgr B2(N)

TL;DR: In this article, a line survey of the hot core regions Sgr B2(N) and (M) in the 3 mm range, plus partial surveys at 2 and 1.3 mm were carried out with the IRAM 30 m telescope.
Journal ArticleDOI

Photochemistry and Astrochemistry: Photochemical Pathways to Interstellar Complex Organic Molecules.

TL;DR: In this paper, the effects of UV radiation on the formation of complex organic molecules (COMs) in icy grain mantles are compared with those of other potential sources of radical production and chemistry in interstel...
Journal ArticleDOI

A three-phase chemical model of hot cores: the formation of glycine

TL;DR: In this article, a new chemical model was presented that simulates fully-coupled gas-phase, grain-surface and bulk-ice chemistry in hot cores, and showed that the presence of glycine (NH2CH2COOH), the simplest amino acid, and related molecules such as glycinal, propionic acid and propanal, was found to form in moderate abundance within and upon dust-grain ices via three radical-addition mechanisms.
References
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Journal ArticleDOI

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TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
Journal ArticleDOI

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Chr. Møller, +1 more
- 01 Oct 1934 - 
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Journal ArticleDOI

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TL;DR: In this article, a general procedure for calculation of the electron correlation energy, starting from a single Hartree-Fock determinant, is introduced, and the relation of this method to coupled-cluster (CCSD) theory is discussed.
Journal ArticleDOI

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

TL;DR: In this article, the reaction field model is extended to include higher-order electrostatic interactions, and two new and efficient implementations of the polarizable continuum model (PCM) are described, which allow a more realistic specification of the solute cavity as well as infinite order electrostatics, and compare theoretical results to the experimentally known conformational equilibrium between syn and anti forms of furfuraldehyde and the C−C rotational barrier of (2-nitrovinyl)amine.
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