Gas-Phase vs. Grain-Surface Formation of Interstellar Complex Organic Molecules: A Comprehensive Quantum-Chemical Study

Martínez-Bachs, Berta; Rimola, Albert

doi:10.3390/ijms242316824

Cited by 4 publications

(2 citation statements)

References 110 publications

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“…In this respect, terrestrial life can be assimilated to a molecular lego based on organic chemistry. The interstellar medium contains lots of organic molecules, which are called by astronomers iCOMs (for interstellar Complex Organic Molecules) [ 107 ]. The Nobel laureate Christian De Duve hypothesized that the chemical seeds of life are universal [ 108 ].…”

Section: The Fundamental Roots Of Lifementioning

confidence: 99%

What Is life? Rethinking Biology in Light of Fundamental Parameters

Fantini,

Matveeva,

Lefebvre

et al. 2024

Life

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Defining life is an arduous task that has puzzled philosophers and scientists for centuries. Yet biology suffers from a lack of clear definition, putting biologists in a paradoxical situation where one can describe at the atomic level complex objects that remain globally poorly defined. One could assume that such descriptions make it possible to perfectly characterize living systems. However, many cases of misinterpretation put this assumption into perspective. In this article, we focus on critical parameters such as time, water, entropy, space, quantum properties, and electrostatic potential to redefine the nature of living matter, with special emphasis on biological coding. Where does the DNA double helix come from, why cannot the reproduction of living organisms occur without mutations, what are the limitations of the genetic code, and why do not all proteins have a stable three-dimensional structure? There are so many questions that cannot be resolved without considering the aforementioned parameters. Indeed, (i) time and space constrain many biological mechanisms and impose drastic solutions on living beings (enzymes, transporters); (ii) water controls the fidelity of DNA replication and the structure/disorder balance of proteins; (iii) entropy is the driving force of many enzymatic reactions and molecular interactions; (iv) quantum mechanisms explain why a molecule as simple as hydrocyanic acid (HCN) foreshadows the helical structure of DNA, how DNA is stabilized, why mutations occur, and how the Earth magnetic field can influence the migration of birds; (v) electrostatic potential controls epigenetic mechanisms, lipid raft functions, and virus infections. We consider that raising awareness of these basic parameters is critical for better understanding what life is, and how it handles order and chaos through a combination of genetic and epigenetic mechanisms. Thus, we propose to incorporate these parameters into the definition of life.

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Section: The Fundamental Roots Of Lifementioning

confidence: 99%

What Is life? Rethinking Biology in Light of Fundamental Parameters

Fantini,

Matveeva,

Lefebvre

et al. 2024

Life

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“…Formic acid (FA), HCOOH, is the smallest carboxylic acid with pivotal roles in atmospheric, prebiotic , and catalytic chemistry. , Its interactions with water, both in the rarefied atmospheres of earth and on catalytic surfaces, can have profound effects on the resulting chemistry. FA is also important in astrochemistry, and was recently found to be present in interstellar ices, and can take part in the formation of amino acids such as glycine. , To date there have been many studies, both experimental and theoretical, including quantum chemical calculations, ,− aiming at understanding the mechanisms at play.…”

Section: Introductionmentioning

confidence: 99%

A Vacuum Ultraviolet Photoionization Mass Spectrometry and Density Functional Calculation Study of Formic Acid–Water Clusters

Daniely,

Wannenmacher,

Levy

et al. 2024

J. Phys. Chem. A

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The interaction between formic acid (FA) and water (W) holds significant importance in various chemical processes. Our study combines vacuumultraviolet photoionization mass spectrometry with density functional calculations to investigate formic acid water clusters generated in supersonic molecular beams. The mass spectra obtained reveal the formation of protonated clusters as the major product. Enhanced intensities are observed in the mass spectra for a number of clusters holding the following composition, FA

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Monte Carlo simulation of UV-driven synthesis of complex organic molecules on icy grain surfaces

Ochiai,

Ida,

Shoji

2024

A&A

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Complex organic molecules (COMs) have been widely observed in molecular clouds and protostellar environments. One of the formation mechanisms of COMs is radical reactions on the icy grain surface driven by UV irradiation. While many experiments have reported that various COMs (including biomolecules) can be synthesized under such ice conditions, the majority of the reaction processes are unclear. Complementary numerical simulations are necessary to unveil the synthetic process behind the formation of COMs. In this study, we develop a chemical reaction simulation using a Monte Carlo method. To explore the complex reaction network of COM synthesis, the model was designed to eliminate the need to prepare reaction pathways in advance and to keep computational costs low. This allows for broad parameter surveys and a global investigation of COM synthesis reactions. With this simulation, we investigate the chemical reactions occurring on icy dust surfaces during and after UV irradiation, assuming a protoplanetary disk environment. We aim to reveal the types of organic molecules produced in a disk and the formation mechanisms of COMs, in particular, amino acids and sugars. The Monte Carlo method we developed here produces reaction sequences by selecting a reaction from all candidate reactions at each calculation step, based on Arrhenius-type weighting. For our purpose, we significantly accelerated the calculation by adopting an approximate estimation of activation energy without expensive quantum chemical calculations. The results show that photodissociation and subsequent radical-radical reactions cause random rearrangement of the covalent bonds in the initial molecules composed of methanol, formaldehyde, ammonia, and water. Consequently, highly complex molecules such as amino acids and sugars were produced in a wide range of the initial conditions. We found that the final abundances of amino acids and sugars have extremely similar dependence on the atomic ratios of the initial molecules, which peak at $ C/H 0.1$-0.3 and $ O/H 0.3$-0.5, although the amino acids abundance is usually more than ten times higher than that of sugars. To understand this dependence, a semi-analytical formula was derived. Additionally, parameter surveys of temperature, photon energy, and other factors have suggested that the decomposition reactions of amino acids and sugars undergo a rapid transition within the threshold of a given parameter.

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Gas-Phase vs. Grain-Surface Formation of Interstellar Complex Organic Molecules: A Comprehensive Quantum-Chemical Study

Cited by 4 publications

References 110 publications

What Is life? Rethinking Biology in Light of Fundamental Parameters

What Is life? Rethinking Biology in Light of Fundamental Parameters

A Vacuum Ultraviolet Photoionization Mass Spectrometry and Density Functional Calculation Study of Formic Acid–Water Clusters

Monte Carlo simulation of UV-driven synthesis of complex organic molecules on icy grain surfaces

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