Literature DB >> 32163090

The challenging playground of astrochemistry: an integrated rotational spectroscopy - quantum chemistry strategy.

Cristina Puzzarini1, Vincenzo Barone2.   

Abstract

While it is now well demonstrated that the interstellar medium (ISM) is characterized by a diverse and complex chemistry, a significant number of features in radioastronomical spectra are still unassigned and call for new laboratory efforts, which are increasingly based on integrated experimental and computational strategies. In parallel, the identification of an increasing number of molecules containing more than five atoms and at least one carbon atom (the so-called "interstellar" complex organic molecules), which can play a relevant role in the chemistry of life, raises the additional issue of how these species can be produced in the typical harsh conditions of the ISM. On these grounds, this perspective aims to present an integrated rotational spectroscopy - quantum chemistry approach for supporting radioastronomical observations and a computational strategy for contributing to the elucidation of chemical reactivity in the interstellar space.

Entities:  

Year:  2020        PMID: 32163090     DOI: 10.1039/d0cp00561d

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  3 in total

1.  The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case.

Authors:  Carmen Baiano; Jacopo Lupi; Nicola Tasinato; Cristina Puzzarini; Vincenzo Barone
Journal:  Molecules       Date:  2020-06-22       Impact factor: 4.411

2.  State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System.

Authors:  Jacopo Lupi; Cristina Puzzarini; Carlo Cavallotti; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2020-07-15       Impact factor: 6.006

3.  TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.

Authors:  David Ferro-Costas; Irea Mosquera-Lois; Antonio Fernández-Ramos
Journal:  J Cheminform       Date:  2021-12-24       Impact factor: 8.489

  3 in total

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