☆ 4.6 Article

Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers

MOLECULES (2023)

Related references

Note: Only part of the references are listed.

Review Chemistry, Physical

Connections between the accuracy of rotational constants and equilibrium molecular structures

Cristina Puzzarini et al.

Summary: Rotational spectroscopy is the preferred technique for studying molecular structures in the gas phase. Rotational constants are strongly linked to the geometry of the molecules, making them useful for evaluating the accuracy of quantum chemical approaches. This review article discusses how the accuracy of computed equilibrium geometry can be measured by comparing rotational constants, and also explores the required accuracy for providing useful molecular structures and rotational constants. Quantum chemical methodologies for achieving 0.1% accuracy in rotational constants are reviewed, ranging from small molecules to small polycyclic aromatic hydrocarbons. This level of accuracy opens up possibilities for future applications, such as accurately characterizing non-covalent interactions in biological and technological processes.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

Add to Collection

Article Astronomy & Astrophysics

Laboratory spectroscopy of allylimine and tentative detection towards the G+0.693-0.027 molecular cloud

D. Alberton et al.

Summary: This study aims to investigate the rotational spectrum of allylimine in the laboratory and to obtain accurate spectral data for the detection of this molecule in the interstellar medium. By recording the rotational spectra and conducting calculations, a precise set of spectroscopic parameters was determined for allylimine. Based on the improved spectral data, a tentative detection of allylimine was reported in a molecular cloud in the Galactic centre.

ASTRONOMY & ASTROPHYSICS (2023)

Add to Collection

Article Chemistry, Multidisciplinary

Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine

V. Barone et al.

Summary: A study was conducted on 4-fluoro-threonine, the only naturally occurring fluorinated amino acid, combining experimental and theoretical approaches. The conformational landscape of this amino acid was extensively characterized, leading to the identification of 13 stable low-energy minima. Through a combination of quantum chemical calculations and machine learning principles, the complex rotational spectrum of this molecule could be assigned, and 12 out of 13 conformers were experimentally confirmed. The results obtained from analyzing intra-molecular interactions can be used to model fluorine-substitution effects in biomolecules accurately.

CHEMISTRY-A EUROPEAN JOURNAL (2023)

Add to Collection

Article Astronomy & Astrophysics

Precursors of fatty alcohols in the ISM: Discovery of n-propanol

Izaskun Jimenez-Serra et al.

Summary: The discovery of n-propanol in the interstellar medium suggests that the building blocks for cell membranes may originate from outer space.

ASTRONOMY & ASTROPHYSICS (2022)

Add to Collection

Article Astronomy & Astrophysics

Precursors of the RNA World in Space: Detection of (Z)-1,2-ethenediol in the Interstellar Medium, a Key Intermediate in Sugar Formation

Victor M. Rivilla et al.

Summary: We report the first detection of (Z)-1,2-ethenediol, the enol form of glycolaldehyde, in a molecular cloud near the Galactic Center. The molecular abundance with respect to molecular hydrogen is determined, and the possible formation routes and its relation to glyceraldehyde are discussed.

ASTROPHYSICAL JOURNAL LETTERS (2022)

Add to Collection

Article Astronomy & Astrophysics

2021 Census of Interstellar, Circumstellar, Extragalactic, Protoplanetary Disk, and Exoplanetary Molecules

Brett A. McGuire

Summary: A total of 241 molecular species composed of 19 different elements have been detected in the interstellar and circumstellar medium through astronomical observations. These molecules vary in size from two atoms to 70 and can be detected across a wide range of wavelengths. This census provides a summary of the first detection of each molecular species, including details on the observational facility, wavelength range, transitions, and relevant laboratory spectroscopic work. Tentative and disputed detections are also listed, and tables for molecules detected in interstellar ices, external galaxies, protoplanetary disks, and exoplanetary atmospheres are included. Various visual representations of the aggregated data are briefly discussed.

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2022)

Add to Collection

Article Astronomy & Astrophysics

Millimeter wave spectrum and search for vinyl isocyanate toward Sgr B2(N) with ALMA

K. Vavra et al.

Summary: This study extends the laboratory rotational spectrum of vinyl isocyanate to the mm wave region and investigates its presence in the high-mass star-forming region Sgr B2. The results show that vinyl isocyanate was not detected in Sgr B2(N).

ASTRONOMY & ASTROPHYSICS (2022)

Add to Collection

Article Chemistry, Physical

Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine

Iker Leon et al.

Summary: This paper proposes an integrated experimental-computational strategy for accurately characterizing the conformational landscape of flexible biomolecule building blocks. The strategy combines rotational spectroscopy with quantum-chemical computations guided by artificial intelligence tools. It involves a conformer search, evaluation of relative stability, assessment of interconversion barriers, and refinement of spectroscopic parameters. The proposed approach has been successfully tested and validated for a highly flexible non-proteinogenic alpha-amino acid.

JOURNAL OF CHEMICAL PHYSICS (2022)

Add to Collection

Article Astronomy & Astrophysics

Molecular Precursors of the RNA-World in Space: New Nitriles in the G+0.693-0.027 Molecular Cloud

Victor M. Rivilla et al.

Summary: Nitriles play a crucial role in prebiotic experiments based on the RNA-world scenario for the origin of life, and they could have originated from extraterrestrial objects and formed reservoirs in the interstellar medium. The study detects several nitriles and discusses their formation mechanisms in the interstellar medium.

FRONTIERS IN ASTRONOMY AND SPACE SCIENCES (2022)

Add to Collection

Article Chemistry, Physical

Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene

Alessio Melli et al.

Summary: The study presents a general approach for producing and investigating unsaturated carbon chains using selected test cases. Through theoretical/experimental spectroscopic characterization and quantum-chemical calculations, accurate predictions of missing spectroscopic information were obtained. Rotational spectra of the molecules were studied up to 400 GHz using specific instruments, significantly expanding spectral predictions over a wide frequency range.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

Add to Collection

Article Astronomy & Astrophysics

The ALMA-PILS survey: first detection of the unsaturated 3-carbon molecules Propenal (C2H3CHO) and Propylene (C3H6) towards IRAS 16293-2422 B

S. Manigand et al.

Summary: This study aims to investigate the presence of C2H3CHO and propylene in the hot corino region of the low-mass protostellar binary IRAS 16293-2422, and uses simulations to understand the formation mechanisms of these three-carbon species through different chemical reactions pathways.

ASTRONOMY & ASTROPHYSICS (2021)

Add to Collection

Article Astronomy & Astrophysics

Fate of the Gas-Phase Reaction Between Oxirane and the CN Radical in Interstellar Conditions

Silvia Alessandrini et al.

Summary: The study explores the reaction between oxirane and the CN radical as a potential formation mechanism for species with the C3H3NO molecular formula. The main reaction pathway is found to be H-extraction, with potential formation of oxazole and cyanoacetaldehyde. Other possible outcomes include cyanoacetaldehyde + H and H2CCN + H2CO, while the formation of oxazole is hindered by a high energy barrier.

FRONTIERS IN ASTRONOMY AND SPACE SCIENCES (2021)

Add to Collection

Article Astronomy & Astrophysics

Probing the Chemical Complexity of Amines in the ISM: Detection of Vinylamine (C2H3NH2) and Tentative Detection of Ethylamine (C2H5NH2)

Shaoshan Zeng et al.

Summary: The first interstellar detection of vinylamine and tentative detection of ethylamine were reported in this Letter with derived abundances compared to H-2 as (3.3 +/- 0.4) x 10(-10) and (1.9 +/- 0.5) x 10(-10), respectively. The inferred abundance ratios of C2H3NH2 and C2H5NH2 with respect to methylamine are approximately 0.02 and 0.008. Possible chemical routes for the interstellar synthesis of C2H3NH2 and C2H5NH2 were discussed based on recent chemical and laboratory studies.

ASTROPHYSICAL JOURNAL LETTERS (2021)

Add to Collection

Article Astronomy & Astrophysics

O-bearing complex organic molecules at the cyanopolyyne peak of TMC-1: Detection of C2H3CHO, C2H3OH, HCOOCH3, and CH3OCH3

M. Agundez et al.

Summary: The detection of oxygen-bearing complex organic molecules towards the cyanopolyyne peak of TMC-1 provides new insights into the formation mechanisms of complex organic molecules in cold interstellar sources. Further studies are needed to fully understand the true formation mechanism of these molecules.

ASTRONOMY & ASTROPHYSICS (2021)

Add to Collection

Article Astronomy & Astrophysics

The GUAPOS project II. A comprehensive study of peptide-like bond molecules

L. Colzi et al.

Summary: The study conducted on various molecules in the hot core G31.41+0.31 reveals their presence outside the Galactic center for the first time, with consistent fractional abundances and emission being compact. The results indicate that these species are likely formed on grain surfaces in the early stages of molecular cloud evolution and subsequently released back into the gas phase through thermal desorption or shock-triggered desorption.

ASTRONOMY & ASTROPHYSICS (2021)

Add to Collection

Article Astronomy & Astrophysics

First detection of C2H5NCO in the ISM and search of other isocyanates towards the G+0.693-0.027 molecular cloud

L. F. Rodriguez-Almeida et al.

Summary: This study focused on the detection of new isocyanates in the interstellar medium, with a specific emphasis on ethyl isocyanate (C2H5NCO) and vinyl isocyanate (C2H3NCO). Results showed the relative abundance of C2H5NCO and H2NCO+ in the ISM, along with the decreasing trend in relative abundance from simpler isocyanates to more complex ones.

ASTRONOMY & ASTROPHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Conformational stability of cyclopropanecarboxaldehyde is ruled by vibrational effects

Silvia Alessandrini et al.

Summary: Cyclopropanecarboxaldehyde (CPCA) has two main conformers, syn and anti, that are renowned for being very close in energy. The stability order of these two main species is constantly reversed by changing the level of theory or the experimental technique employed in its determination.

MOLECULAR PHYSICS (2021)

Add to Collection

Article Multidisciplinary Sciences

Computational molecular spectroscopy

Vincenzo Barone et al.

Summary: Spectroscopic techniques are essential for probing molecular systems and investigating their properties and dynamics, but the complexity of interpreting the results is increasing. Computational molecular spectroscopy, born as a branch of quantum chemistry, has evolved into a widely-used tool for predicting spectroscopic properties and features in both experimental and theoretical research.

NATURE REVIEWS METHODS PRIMERS (2021)

Add to Collection

Article Chemistry, Physical

The MRCC program system: Accurate quantum chemistry from water to proteins

Mihaly Kallay et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Astronomy & Astrophysics

Propargylimine in the laboratory and in space: millimetre-wave spectroscopy and its first detection in the ISM

L. Bizzocchi et al.

ASTRONOMY & ASTROPHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Devin A. Matthews et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

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

Jacopo Lupi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Add to Collection

Article Chemistry, Physical

Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm

Giordano Mancini et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Astronomy & Astrophysics

The Family of Amide Molecules toward NGC 6334I

Niels F. W. Ligterink et al.

ASTROPHYSICAL JOURNAL (2020)

Add to Collection

Article Astronomy & Astrophysics

The Quest for a Plausible Formation Route of Formyl Cyanide in the Interstellar Medium: a State-of-the-art Quantum-chemical and Kinetic Approach

Francesca Tonolo et al.

ASTROPHYSICAL JOURNAL (2020)

Add to Collection

Article Astronomy & Astrophysics

Early Science from GOTHAM: Project Overview, Methods, and the Detection of Interstellar Propargyl Cyanide (HCCCH2CN) in TMC-1

Brett A. McGuire et al.

ASTROPHYSICAL JOURNAL LETTERS (2020)

Add to Collection

Review Chemistry, Physical

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

Cristina Puzzarini et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

Golokesh Santra et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

Cristina Puzzarini et al.

CHEMICAL REVIEWS (2019)

Add to Collection

Article Astronomy & Astrophysics

Re-exploring Molecular Complexity with ALMA (ReMoCA): interstellar detection of urea

A. Belloche et al.

ASTRONOMY & ASTROPHYSICS (2019)

Add to Collection

Article Astronomy & Astrophysics

Abundant Z-cyanomethanimine in the interstellar medium: paving the way to the synthesis of adenine

V. M. Rivilla et al.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2019)

Add to Collection

Article Astronomy & Astrophysics

The ALMA-PILS survey: complex nitriles towards IRAS 16293-2422

H. Calcutt et al.

ASTRONOMY & ASTROPHYSICS (2018)

Add to Collection

Article Astronomy & Astrophysics

The ALMA-PILS survey: complex nitriles towards IRAS 16293-2422

H. Calcutt et al.

ASTRONOMY & ASTROPHYSICS (2018)

Add to Collection

Article Astronomy & Astrophysics

The ALMA-PILS survey: Stringent limits on small amines and nitrogen-oxides towards IRAS 16293-2422B

N. F. W. Ligterink et al.

ASTRONOMY & ASTROPHYSICS (2018)

Add to Collection

Article Astronomy & Astrophysics

Detection of methyl isocyanate (CH3NCO) in a solar-type protostar

R. Martin-Domenech et al.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2017)

Add to Collection

Article Astronomy & Astrophysics

Rotational spectroscopy, tentative interstellar detection, and chemical modeling of N-methylformamide

A. Belloche et al.

ASTRONOMY & ASTROPHYSICS (2017)

Add to Collection

Article Astronomy & Astrophysics

Exploring molecular complexity with ALMA (EMoCA): Simulations of branched carbon-chain chemistry in Sgr B2( N)

R. T. Garrod et al.

ASTRONOMY & ASTROPHYSICS (2017)

Add to Collection

Article Astronomy & Astrophysics

Exploring molecular complexity with ALMA (EMoCA): Deuterated complex organic molecules in Sagittarius B2(N2)

A. Belloche et al.

ASTRONOMY & ASTROPHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Structural and Energetic Characterization of Prebiotic Molecules: The Case Study of Formamide and Its Dimer

Silvia Alessandrini et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

Add to Collection

Article Astronomy & Astrophysics

Exploring molecular complexity with ALMA (EMoCA): Deuterated complex organic molecules in Sagittarius B2(N2)

A. Belloche et al.

ASTRONOMY & ASTROPHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

Matteo Piccardo et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)

Add to Collection

Article Astronomy & Astrophysics

INVESTIGATING THE MINIMUM ENERGY PRINCIPLE IN SEARCHES FOR NEW MOLECULAR SPECIES-THE CASE OF H2C3O ISOMERS

Ryan A. Loomis et al.

ASTROPHYSICAL JOURNAL (2015)

Add to Collection

Article Astronomy & Astrophysics

Complex organic molecules in the interstellar medium: IRAM 30 m line survey of Sagittarius B2(N) and (M)

A. Belloche et al.

ASTRONOMY & ASTROPHYSICS (2013)

Add to Collection

Article Astronomy & Astrophysics

THE DETECTION OF INTERSTELLAR ETHANIMINE (CH3CHNH) FROM OBSERVATIONS TAKEN DURING THE GBT PRIMOS SURVEY

Ryan A. Loomis et al.

ASTROPHYSICAL JOURNAL LETTERS (2013)

Add to Collection

Article Chemistry, Physical

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

Vincenzo Barone et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Add to Collection

Article Chemistry, Physical

Rotational Spectrum and Conformational Composition of Cyanoacetaldehyde, a Compound of Potential Prebiotic and Astrochemical Interest

Harald Mollendal et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Add to Collection

Article Chemistry, Physical

Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights

Ewa Papajak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Add to Collection

Article Chemistry, Physical

Accurate thermochemistry and spectroscopy of the oxygen-protonated sulfur dioxide isomers

Cristina Puzzarini

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Lars Goerigk et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Astronomy & Astrophysics

A new weapon for the interstellar complex organic molecule hunt: the minimum energy principle

M. Lattelais et al.

ASTRONOMY & ASTROPHYSICS (2010)

Add to Collection

Review Chemistry, Physical

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

Cristina Puzzarini et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2010)

Add to Collection

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Add to Collection

Article Physics, Atomic, Molecular & Chemical

Analysis of the rotational spectrum of pyruvonitrile up to 324 GHz

Adam Krasnicki et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2010)

Add to Collection

Article Astronomy & Astrophysics

INTERSTELLAR COMPLEX ORGANIC MOLECULES AND THE MINIMUM ENERGY PRINCIPLE

M. Lattelais et al.

ASTROPHYSICAL JOURNAL LETTERS (2009)

Add to Collection

Article Chemistry, Physical

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case

Mihaly Kallay et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Review Chemistry, Physical

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

David Feller et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Physics, Atomic, Molecular & Chemical

High-resolution infrared and theoretical study of gaseous oxazole in the 600-1400 cm(-1) region

F. Hegelund et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2007)

Add to Collection

Article Chemistry, Physical

Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory

Miriam Heckert et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Isomerization of C3H3NO isomers:: ab initio study

S Vijayakumar et al.

MOLECULAR PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105

M Kállay et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations

M Heckert et al.

MOLECULAR PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

Coupled-cluster methods including noniterative corrections for quadruple excitations -: art. no. 054101

YJ Bomble et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

The energetics and structural properties of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations and anions from ab initio calculations -: art. no. 064316

C Puzzarini et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Astronomy & Astrophysics

The millimeter- and submillimeter-wave spectrum of oxiranecarbonitrile

M Behnke et al.

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2004)

Add to Collection

Article Astronomy & Astrophysics

Microwave detection of interstellar vinyl alcohol, CH2=CHOH

BE Turner et al.

ASTROPHYSICAL JOURNAL (2001)

Add to Collection

Article Astronomy & Astrophysics

Interstellar glycolaldehyde: The first sugar

JM Hollis et al.

ASTROPHYSICAL JOURNAL (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.