Insights into the molecular structure and infrared spectrum of the prebiotic species aminoacetonitrile

Jiang, Ningjing; Melosso, Mattia; Alessandrini, Silvia; Bizzocchi, L.; Martin‐Drumel, Marie‐Aline; Pirali, Olivier; Puzzarini, Cristina

doi:10.1039/d2cp05179f

Cited by 4 publications

(4 citation statements)

References 78 publications

(138 reference statements)

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“…The SE equilibrium structures of the 12 organobromine and 6 organoiodine molecules discussed in the two preceding sections have been added to our structural database together with those of 9 other molecules (1,3,4-oxadiazole, H 2 O 2 , benzonitrile and phenylacetilene, H 2 CO–O, glycolic acid, 1-chloro-2-fluoroethene, 1-chloro-2,2-difluoroethene, aminoacetonitrile). Furthermore, the SE equilibrium structures of 3 molecules already present in the SE100 database (pyrimidine, pyridazine, and thiophene) have been revised employing improved experimental data. − The updated database, now containing 127 different molecules, will be referred to as SE127.…”

Section: Resultsmentioning

confidence: 99%

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

et al. 2023

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The SE100 database collecting accurate equilibrium geometries of medium size molecules obtained by the semiexperimental (SE) approach has been extended to species containing Br and I atoms. This has allowed the determination of accurate linear regressions between DFT and SE values for all the main bonds and angles involving H, B, C, N, O, F, P, S, Cl, Br, and I atoms. An improved Nano-LEGO tool has been developed, which is based on suitable hybrid and double hybrid functionals and combines in a fully coherent way the templating molecule and linear regression approaches. A number of case studies show that the new Nano LEGO tool provides geometrical parameters on par with state-of-the-art composite wave function methods, but can be routinely applied to medium-to large-size molecules. The accuracy reached for structural parameters is mirrored on rotational constants that can be predicted with an average error within 0.2%.

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Section: Resultsmentioning

confidence: 99%

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

et al. 2023

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“…Such advances will continue to grow and will continue to increase the size molecules whose vibrational spectra can be modeled quantum chemically. While PAHs are the poster-child for such applications, other astronomical materials are arising that could benefit from the same approaches, including exotic materials like proton-bound species, ,− prebiotic molecules, ,, or even the molecular precursors to minerals, dust, and planets. − The role of such molecules remains to be seen, but they will not be “seen” in astronomical observation if no spectral reference data exist for comparison to the observations.…”

Section: The Future Of Quantum Chemistry In Astrochemistrymentioning

confidence: 99%

Quantum Chemistry and Astrochemistry: A Match Made in the Heavens

Fortenberry

2024

J. Phys. Chem. A

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Quantum chemistry can uniquely answer astrochemical questions that no other technique can provide. Computations can be parallelized, automated, and left to run continuously providing exceptional molecular throughput that cannot be done through experimentation. Additionally, the granularity of the individual computations that are required of potential energy surfaces, reaction mechanism pathways, or other quantum chemically derived observables produces a unique mosaic that make up the larger whole. These pieces can be dissected for their individual contributions or evaluated in an ad hoc fashion for each of their roles in generating the larger whole. No other scientific approach is capable of reporting such fine-grained insights. Quantum chemistry also works from a bottom-up approach in providing properties directly from the desired molecule instead of a top-down perspective as required of experiment where molecules have to be linked to observed phenomena. Furthermore, modern quantum chemistry is well within the range of "chemical accuracy" and is approaching "spectroscopic accuracy." As such, the seemingly difficult questions asked by astrochemistry that would not be asked initially for any other application require quantum chemical reference data. While the results of quantum chemical computations are needed to interpret astrochemical observation, modeling, or laboratory experimentation, such hard questions, regardless of the original need to answer them, produce unique solutions. While questions in astrochemistry often require novel developments in and implementations of quantum chemistry as outlined herein, the applications of these solutions will stretch beyond astrochemistry and may yet impact fields much closer to Earth.

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“…In the last two decades, owing to the software and hardware developments on the one side and new experimental techniques on the other (e.g., laser ablation of solid compounds), the SE approach has established itself as the most powerful and reliable methodology for obtaining accurate equilibrium structures of isolated systems. − ,− While an exhaustive survey of the literature on SE equilibrium structures is beyond the scope of this paper, representative examples are provided by refs − , − . For closed-shell species, a comprehensive compilation of r e (SE) geometries is offered by the so-called SE127 database, , which also collects the original references.…”

Section: Introductionmentioning

confidence: 99%

The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species

Alessandrini,

Melosso,

Bizzocchi

et al. 2024

J. Phys. Chem. A

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The so-called semiexperimental (SE) approach is a powerful technique for obtaining highly accurate equilibrium structures for isolated systems. This Featured Article describes its extension to open-shell species, thus providing the first systematic investigation on radical equilibrium geometries to be used for benchmarking purposes. The small yet significant database obtained demonstrates that there is no reduction in accuracy when moving from closed-shell species to radicals. We also provide an extension of the applicability of the SE approach to medium-/ large-sized radicals by exploiting the so-called "Lego-brick" approach, which is based on the assumption that a molecular system can be seen as formed by smaller fragments for which the SE equilibrium structure is available. In this Featured Article we show that this model can be successfully applied also to open-shell species.

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Insights into the molecular structure and infrared spectrum of the prebiotic species aminoacetonitrile

Abstract: Aminoacetonitrile is an interstellar molecule with a prominent prebiotic role, already detected in the chemically-rich molecular cloud Sagittarius B2(N) and postulated to be present in the atmosphere of the largest...

Cited by 4 publications

References 78 publications

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

Quantum Chemistry and Astrochemistry: A Match Made in the Heavens

The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species

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