☆ 4.2 Article

Hunting for interstellar molecules: rotational spectra of reactive species

FARADAY DISCUSSIONS (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

Gas-phase identification of (Z)-1,2-ethenediol, a key prebiotic intermediate in the formose reaction

Mattia Melosso et al.

Summary: This study identifies and characterizes (Z)-1,2-ethenediol by rotational spectroscopy and provides accurate spectral data for its detection in interstellar space.

CHEMICAL COMMUNICATIONS (2022)

Add to Collection

Article Astronomy & Astrophysics

Interstellar detection and chemical modeling of iso-propanol and its normal isomer

A. Belloche et al.

Summary: The detection of iso-propanol and normal propanol in the hot molecular core Sgr B2(N2) indicates that the preference for the normal form of similarly sized interstellar molecules may be a general feature. Detecting other interstellar organic molecules with functional groups attached to primary or secondary carbon atoms can help determine the dominant processes that determine their normal-to-iso ratios.

ASTRONOMY & ASTROPHYSICS (2022)

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 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 Chemistry, Physical

Exploiting the Lego brick approach to predict accurate molecular structures of PAHs and PANHs

Hexu Ye et al.

Summary: This study utilizes the Lego brick approach to accurately determine the rotational constants of PAHs and PANHs, which are important species in space. The approach treats the molecular system as smaller fragments with known equilibrium structures and uses a template molecule approach and linear regression model to account for modifications and correct the linkage between fragments. The results demonstrate that the Lego brick approach can provide rotational constants with high relative accuracy, making it a valuable tool for predicting systems without spectroscopic characterization.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Add to Collection

Article Astronomy & Astrophysics

Discovery of HCCCO and C5O in TMC-1 with the QUIJOTE line survey

J. Cernicharo et al.

Summary: This study reported the first detection of radical HCCCO and pentacarbon monoxide C5O in space. Analysis of various molecular species within the HCnO and CnO families showed abundance peaks at n = 3 and 5, with an alternation in odd and even abundances for these species. The mechanisms behind the formation of these species, including radiative associations and neutral-neutral reactions, are still not fully understood.

ASTRONOMY & ASTROPHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

Giorgia Ceselin et al.

Summary: Accurately determining equilibrium molecular structures is crucial for understanding molecular properties, with quantum chemical computations providing precise results for small molecules and more effective approaches needed for larger ones. The SE100 database now includes important fragments containing various atoms. Linear regression can improve geometries optimized by PW6B95 and rev-DSDPBEP86 functionals, paving the way for accurate structures of large molecules with small deviations between computed and experimental results. The nano-LEGO tool has been developed to implement this approach and applied to challenging case studies.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes

Jacopo Lupi et al.

Summary: The recently developed junChS-F12 model, extended to employ F12 methods, can compute accurate interaction energies of molecular complexes without requiring empirical parameters. Performance benchmarks showed that adding MP2-F12 core-valence correlation corrections to jun-cc-pVTZ geometries is the most effective option.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

Extending the Applicability of the Semi-experimental Approach by Means of Template Molecule and Linear Regression Models on Top of DFT Computations

Alessio Melli et al.

Summary: The accurate determination of equilibrium structures for isolated molecules is crucial for understanding their properties, and advanced quantum-chemical computations can rival experimental results for small semi-rigid systems. The combination of double-hybrid functional and Lego brick model provides a reliable and accurate approach, especially for larger molecules. By using template molecules and linear regression, the method can correct the linkage between different fragments and achieve precise structural analysis of molecular systems.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Add to Collection

Review Astronomy & Astrophysics

Unusual Chemical Processes in Interstellar Chemistry: Past and Present

Eric Herbst

Summary: Chemical reactions in interstellar clouds involve both gas-phase processes and reactions on the surfaces of dust grains, showing unusual characteristics at low temperatures. These include the formation of gas-phase complexes and diffusive reactions on solid surfaces.

FRONTIERS IN ASTRONOMY AND SPACE SCIENCES (2021)

Add to Collection

Article Multidisciplinary Sciences

Discovery in space of ethanolamine, the simplest phospholipid head group

Victor M. Rivilla et al.

Summary: Cell membranes, crucial for life, are composed of phospholipids. The presence of ethanolamine in space suggests its potential role in the assembly of primitive membranes on early Earth.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Add to Collection

Article Astronomy & Astrophysics

High-Resolution Infrared Spectroscopy of DC3N in the Stretching Region

Ningjing Jiang et al.

Summary: The infrared spectra of deuterated cyanoacetylene (DC3N) and HC3N were studied using various instruments, leading to the determination of precise spectroscopic constants for modeling their infrared spectra. This research highlights the importance of accurate molecular data for proper modeling of proto-planetary disks and exoplanetary atmospheres.

FRONTIERS IN ASTRONOMY AND SPACE SCIENCES (2021)

Add to Collection

Article Astronomy & Astrophysics

Center for Astrobiology: Toward the RNA-World in the Interstellar Medium-Detection of Urea and Search of 2-Amino-oxazole and Simple Sugars

Izaskun Jimenez-Serra et al.

ASTROBIOLOGY (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 Astronomy & Astrophysics

Tentative detection of HC5NH+ in TMC-1

N. Marcelino et al.

ASTRONOMY & ASTROPHYSICS (2020)

Add to Collection

Article Astronomy & Astrophysics

Submillimeter and Far-infrared Spectroscopy of Monodeuterated Amidogen Radical (NHD): Improved Rest Frequencies for Astrophysical Observations

Luca Bizzocchi et al.

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2020)

Add to Collection

Article Chemistry, Physical

The rotational spectrum of 15ND. Isotopic-independent Dunham-type analysis of the imidogen radical

Mattia Melosso et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

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 Optics

The pure rotational spectrum of 15ND2 observed by millimetre and submillimetre-wave spectroscopy

Mattia Melosso et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2019)

Add to Collection

Article Chemistry, Physical

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

W. James Morgan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Chemistry, Physical

Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest

Silvia Alessandrini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Chemistry, Physical

Broadband Microwave Spectroscopy of 2-Furanyloxy Radical: Primary Pyrolysis Product of the Second-Generation Biofuel 2-Methoxyfuran

Chamara Abeysekera et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Add to Collection

Article Astronomy & Astrophysics

2018 Census of Interstellar, Circumstellar, Extragalactic, Protoplanetary Disk, and Exoplanetary Molecules

Brett A. McGuire

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2018)

Add to Collection

Article Chemistry, Physical

Towards a quantum chemical protocol for the prediction of rovibrational spectroscopic data for transition metal molecules: Exploration of CuCN, CuOH, and CuCCH

Qianyi Cheng et al.

JOURNAL OF CHEMICAL PHYSICS (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

Protostellar and cometary detections of organohalogens

Edith C. Fayolle et al.

NATURE ASTRONOMY (2017)

Add to Collection

Article Astronomy & Astrophysics

Detection of Interstellar HC5O in TMC-1 with the Green Bank Telescope

Brett A. McGuire et al.

ASTROPHYSICAL JOURNAL LETTERS (2017)

Add to Collection

Article Astronomy & Astrophysics

Laboratory measurements and astronomical search for the HSO radical

Gabriele Cazzoli et al.

ASTRONOMY & ASTROPHYSICS (2016)

Add to Collection

Article Astronomy & Astrophysics

Laboratory measurements and astronomical search for the HSO radical

Gabriele Cazzoli et al.

ASTRONOMY & ASTROPHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route

Emanuele Penocchio et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Article Chemistry, Physical

Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules

Matteo Piccardo et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Add to Collection

Article Chemistry, Physical

Chirped-Pulse Fourier Transform Microwave Spectroscopy Coupled with a Flash Pyrolysis Microreactor: Structural Determination of the Reactive Intermediate Cyclopentadienone

Nathanael M. Kidwell et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Add to Collection

Article Astronomy & Astrophysics

PRECISE THz MEASUREMENTS OF HCO+, N2H+, AND CF+ FOR ASTROPHYSICAL OBSERVATIONS

Gabriele Cazzoli et al.

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2012)

Add to Collection

Article Chemistry, Physical

Explicitly correlated Wn theory: W1-F12 and W2-F12

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Add to Collection

Article Chemistry, Physical

Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry

Gabriele Cazzoli et al.

MOLECULAR PHYSICS (2012)

Add to Collection

Article Chemistry, Physical

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

Kirk A. Peterson et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Add to Collection

Article Astronomy & Astrophysics

Terahertz spectroscopy of the CHD radical ((X)over-tilde3 A)

H. Ozeki et al.

ASTRONOMY & ASTROPHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

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

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

Cristina Puzzarini et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

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 Astronomy & Astrophysics

Complex Organic Interstellar Molecules

Eric Herbst et al.

Annual Review of Astronomy and Astrophysics (2009)

Add to Collection

Article Chemistry, Physical

The ground state rotational spectrum of the fluorosulfate radical

Lucie Kolesnikova et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H217O

Cristina Puzzarini et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Accurate ab initio quartic force fields for NH2- and CCH- and rovibrational spectroscopic constants for their isotopologs

Xinchuan Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Review Chemistry, Physical

The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

Cristina Puzzarini et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Multidisciplinary

Space monster discovered

Richard Van Noorden

CHEMISTRY WORLD (2007)

Add to Collection

Article Astronomy & Astrophysics

Detection of the carbon chain negative ion C8H- in TMC-1

S. Brunken et al.

ASTROPHYSICAL JOURNAL (2007)

Add to Collection

Article Astronomy & Astrophysics

Detection of C8H- and comparison with C8H toward IRC+10 216

Anthony J. Remijan et al.

ASTROPHYSICAL JOURNAL (2007)

Add to Collection

Article Chemistry, Physical

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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

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

M Heckert et al.

MOLECULAR PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

The Cologne Database for Molecular Spectroscopy, CDMS:: a useful tool for astronomers and spectroscopists

HSP Müller et al.

JOURNAL OF MOLECULAR STRUCTURE (2005)

Add to Collection

Article Chemistry, Physical

HEAT:: High accuracy extrapolated ab initio thermochemistry

A Tajti et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Astronomy & Astrophysics

Laboratory microwave spectroscopy of the cyanomethyl radical, CH2CN

H Ozeki et al.

ASTROPHYSICAL JOURNAL (2004)

Add to Collection

Article Chemistry, Multidisciplinary

Gas-phase detection of HSOH:: Synthesis by flash vacuum pyrolysis of di-tert-butyl sulfoxide and rotational-torsional spectrum

G Winnewisser et al.

CHEMISTRY-A EUROPEAN JOURNAL (2003)

Add to Collection

Article Astronomy & Astrophysics

The radio spectrum of the phenyl radical

RJ McMahon et al.

ASTROPHYSICAL JOURNAL (2003)

Add to Collection

Article Chemistry, Physical

Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited

KA Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

Article Physics, Atomic, Molecular & Chemical

Experimental structures of the carbon chains HC7N, HC9N, and HC11N by isotopic substitution

MC McCarthy et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.