The Ethanol Tree: Gas-Phase Formation Routes for Glycolaldehyde, Its Isomer Acetic Acid and Formic Acid

被引:1
作者
Vazart, Fanny [1 ]
Skouteris, Dimitrios [2 ]
Balucani, Nadia [3 ,4 ]
Bianchi, Eleonora [1 ]
Ceccarelli, Cecilia [1 ]
Codella, Claudio [4 ]
Lefloch, Bertrand [1 ]
机构
[1] Univ Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, France
[2] Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy
[3] Univ Perugia, Dipartimento Chim Biol & Biotechnol, Via Elce di Sotto 8, I-06123 Perugia, Italy
[4] INAF Osservatorio Astrofis Arcetri, Largo E Fermi 5, I-50125 Florence, Italy
来源
COMPUTATIONAL SCIENCE AND ITS APPLICATIONS (ICCSA 2018), PT II | 2018年 / 10961卷
基金
欧洲研究理事会;
关键词
Astrochemistry; Computational chemistry; Gas-phase; COMPLEX ORGANIC-MOLECULES; METHYL FORMATE; PERTURBATIVE APPROACH; BASIS-SETS; STATE; IR;
D O I
10.1007/978-3-319-95165-2_51
中图分类号
TP301 [理论、方法];
学科分类号
081202 ;
摘要
In the field of astro- and prebiotic chemistry, the building blocks of life, which are molecules containing C atoms and composed of more than 6 atoms, are called Complex Organic Molecules (COMB). Their appearances on the early inorganic Earth is therefore one of the major issues faced by researchers interested in the origin of life. In this paper, new insights into the formation of several interstellar species of great relevance in prebiotic chemistry (glycolaldehyde, acetic acid and formic acid) are provided by electronic structure and kinetic calculations. The precursors O(P-3) and both hydroxyethyl radicals ((CH2CH2OH)-C-center dot and (CH3CHOH)-C-center dot) were considered. Two reaction paths were obtained and the resulting rate constants show not only that they are viable in interstellar medium (ISM), but also that when included in an astrochemical model, the obtained abundances for glycolaldehyde match well the observed ones. Unfortunately, in the case of acetic acid and formic acid, the predicted abundances are found around one order of magnitude higher than the observed ones.
引用
收藏
页码:730 / 745
页数:16
相关论文
共 31 条
  • [1] [Anonymous], IR ACETIC ACID NIST
  • [2] [Anonymous], GDVH37P
  • [3] Anharmonic vibrational properties by a fully automated second-order perturbative approach
    Barone, V
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (01)
  • [4] Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
    Barone, Vincenzo
    Biczysko, Malgorzata
    Bloino, Julien
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (05) : 1759 - 1787
  • [5] FIRST DETECTION OF GLYCOLALDEHYDE OUTSIDE THE GALACTIC CENTER
    Beltran, M. T.
    Codella, C.
    Viti, S.
    Neri, R.
    Cesaroni, R.
    [J]. ASTROPHYSICAL JOURNAL LETTERS, 2009, 690 (02): : L93 - L96
  • [6] General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
    Bloino, Julien
    Biczysko, Malgorzata
    Barone, Vincenzo
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (03) : 1015 - 1036
  • [7] Glycolaldehyde, methyl formate and acetic acid adsorption and thermal desorption from interstellar ices
    Burke, Daren J.
    Puletti, Fabrizio
    Brown, Wendy A.
    Woods, Paul M.
    Viti, Serena
    Slater, Ben
    [J]. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2015, 447 (02) : 1444 - 1451
  • [8] A high-resolution study of complex organic molecules in hot cores
    Calcutt, Hannah
    Viti, Serena
    Codella, Claudio
    Beltran, Maria T.
    Fontani, Francesco
    Woods, Paul M.
    [J]. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2014, 443 (04) : 3157 - 3173
  • [9] Water and acetaldehyde in HH212: The first hot corino in Orion
    Codella, C.
    Ceccarelli, C.
    Cabrit, S.
    Gueth, F.
    Podio, L.
    Bachiller, R.
    Fontani, F.
    Gusdorf, A.
    Lefloch, B.
    Leurini, S.
    Tafalla, M.
    [J]. ASTRONOMY & ASTROPHYSICS, 2016, 586