☆ 4.4 Article

Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

ACS EARTH AND SPACE CHEMISTRY (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Biochemistry & Molecular Biology

Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

Vincenzo Barone et al.

Summary: The interplay between high-resolution rotational spectroscopy and quantum-chemical computations is crucial for investigating biomolecule building blocks in the gas phase. However, quantum-chemical methods have scalability issues. In this study, a model based on density functional theory is proposed and demonstrated to accurately predict rotational constants for glycine and serine, providing a cost-effective approach for characterizing flexible building blocks of biomolecules.

MOLECULES (2023)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Physical

Capture theory models: An overview of their development, experimental verification, and applications to ion-molecule reactions

Andriana Tsikritea et al.

Summary: This article reviews the progress made in our understanding of chemical reactivity since Arrhenius proposed an equation for thermally activated reactions. Various capture theory models for predicting rate coefficients of ion-molecule reactions are discussed, and their strengths and limitations are examined through comparisons with experimental measurements. The article also provides guidance on selecting an appropriate capture theory method and highlights the impact of capture theories on fields such as astrochemical modeling, along with potential future directions.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

Diego Garay-Ruiz et al.

Summary: Computational description of reaction mechanisms can be greatly improved through automated chemical space exploration. The new Python library amk-tools simplifies the analysis of complex reaction networks by providing interactive dashboards and visualization tools. By applying this approach to the study of indole decomposition, new details of the reaction were discovered.

ACS PHYSICAL CHEMISTRY AU (2022)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Multidisciplinary

Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest

Bernardo Ballotta et al.

Summary: A gas-phase model of the barrierless reaction between formyl and cyanomethyl radicals leading to cyanoacetaldehyde was proposed in this study, with results indicating the direct association of the two reacting radicals is thermodynamically favored under harsh conditions of the interstellar medium. The most abundant products were found to be the two conformers of cyanoacetaldehyde, obtained with a cis/trans ratio of 0.35:0.65.

ACS EARTH AND SPACE CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

Vincenzo Barone et al.

Summary: The recently developed jun-Cheap model chemistry is proposed as an effective, reliable, and parameter-free scheme for computing accurate reaction rates, particularly for astrochemical and atmospheric processes. Benchmarks with different energy barriers show that the proposed model outperforms well-known model chemistries in the absence of strong multireference contributions, achieving subchemical accuracy without empirical parameters and with affordable computer times. Test cases demonstrate that the geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used to obtain accurate reaction rates within the framework of the master equation approach based on ab initio transition-state theory.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

AutoMeKin2021: An open-source program for automated reaction discovery

Emilio Martinez-Nunez et al.

Summary: AutoMeKin2021 is an updated program for the automated discovery of reaction mechanisms, featuring new capabilities such as rare-event molecular dynamics simulations and the use of chemical knowledge.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

Determination of a semi-experimental equilibrium structure of 1-phosphapropyne from millimeter-wave spectroscopy of CH3CP and CD3CP

Claudio Degli Esposti et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

添加到收藏夹

Article Chemistry, Physical

Extension of the Cheap Composite Approach to Noncovalent Interactions: The jun-ChS Scheme

Silvia Alessandrini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

The Submillimeter Rotational Spectrum of Ethylene Glycol up to 890 GHz and Application to ALMA Band 10 Spectral Line Data of NGC 6334I

Mattia Melosso et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

添加到收藏夹

Article Astronomy & Astrophysics

Millimeter wave spectroscopy of cyanoketene (NC-CH=C=O) and an observational search in the ISM

L. Margules et al.

ASTRONOMY & ASTROPHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

The Molpro quantum chemistry package

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project

Surajit Nandi et al.

APPLIED SCIENCES-BASEL (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

A Journey from Thermally Tunable Synthesis to Spectroscopy of Phenylmethanimine in Gas Phase and Solution

Alessio Melli et al.

CHEMISTRY-A EUROPEAN JOURNAL (2020)

添加到收藏夹

Review Astronomy & Astrophysics

Astrochemistry During the Formation of Stars

Jes K. Jorgensen et al.

ANNUAL REVIEW OF ASTRONOMY AND ASTROPHYSICS, VOL 58 (2020)

添加到收藏夹

Article Astronomy & Astrophysics

First detection of NHD and ND2 in the interstellar medium: Amidogen deuteration in IRAS 16293-2422

M. Melosso et al.

ASTRONOMY & ASTROPHYSICS (2020)

添加到收藏夹

Article Astronomy & Astrophysics

Far-infrared laboratory spectroscopy of aminoacetonitrile and first interstellar detection of its vibrationally excited transitions

M. Melosso et al.

ASTRONOMY & ASTROPHYSICS (2020)

添加到收藏夹

Article Astronomy & Astrophysics

Evolutionary study of complex organic molecules in high-mass star-forming regions

A. Coletta et al.

ASTRONOMY & ASTROPHYSICS (2020)

添加到收藏夹

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)

添加到收藏夹

Article Biochemistry & Molecular Biology

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

Carmen Baiano et al.

MOLECULES (2020)

添加到收藏夹

Article Astronomy & Astrophysics

DC3N observations towards high-mass star-forming regions

V. M. Rivilla et al.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2020)

添加到收藏夹

Article Astronomy & Astrophysics

Deuterium fractionation of nitrogen hydrides: detections of NHD and ND2

A. Bacmann et al.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2020)

添加到收藏夹

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)

添加到收藏夹

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)

添加到收藏夹

Article Multidisciplinary Sciences

Astrophysical detection of the helium hydride ion HeH+

Rolf Guesten et al.

NATURE (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Astronomical Search of Vinyl Alcohol Assisted by Submillimeter Spectroscopy

Mattia Melosso et al.

ACS EARTH AND SPACE CHEMISTRY (2019)

添加到收藏夹

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)

添加到收藏夹

Article Multidisciplinary Sciences

Detection of the aromatic molecule benzonitrile (c-C6H5CN) in the interstellar medium

Brett A. McGuire et al.

SCIENCE (2018)

添加到收藏夹

Article Astronomy & Astrophysics

First Results of an ALMA Band 10 Spectral Line Survey of NGC 6334I: Detections of Glycolaldehyde (HC(O)CH2OH) and a New Compact Bipolar Outflow in HDO and CS

Brett A. McGuire et al.

ASTROPHYSICAL JOURNAL LETTERS (2018)

添加到收藏夹

Article Astronomy & Astrophysics

A theoretical investigation of the reaction between the amidogen, NH, and the ethyl, C2H5, radicals: a possible gas-phase formation route of interstellar and planetary ethanimine

Nadia Balucani et al.

MOLECULAR ASTROPHYSICS (2018)

添加到收藏夹

Article Astronomy & Astrophysics

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

Brett A. McGuire

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Flash Vacuum Pyrolysis: Techniques and Reactions

Curt Wentrup

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

添加到收藏夹

Article Astronomy & Astrophysics

Rotational and High-resolution Infrared Spectrum of HC3N: Global Ro-vibrational Analysis and Improved Line Catalog or Astrophysical Observations

Luca Bizzocchi et al.

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2017)

添加到收藏夹

Article Chemistry, Physical

An automated transition state search using classical trajectories initialized at multiple minima

Emilio Martinez-Nunez

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

An Automated Method to Find Transition States Using Chemical Dynamics Simulations

Emilio Martinez-Nunez

JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)

添加到收藏夹

Article Astronomy & Astrophysics

CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS

Fanny Vazart et al.

ASTROPHYSICAL JOURNAL (2015)

添加到收藏夹

Article Chemistry, Physical

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

Cristina Puzzarini et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

添加到收藏夹

Article Biochemistry & Molecular Biology

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

James J. P. Stewart

JOURNAL OF MOLECULAR MODELING (2013)

添加到收藏夹

Article Chemistry, Physical

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions

Yuri Georgievskii et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

添加到收藏夹

Article Chemistry, Physical

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

Julien Bloino et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Physical

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Sebastian Kozuch et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B-Ne and Al-Ar

J. Grant Hill et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

Malgorzata Biczysko et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

The magnetic hyperfine structure in the rotational spectrum of H2CNH

Luca Dore et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2010)

添加到收藏夹

Correction Astronomy & Astrophysics

Detection of amino acetonitrile in Sgr B2(N) (vol482, pg 179, 2008)

A. Belloche et al.

ASTRONOMY & ASTROPHYSICS (2008)

添加到收藏夹

Article Astronomy & Astrophysics

Detection of interstellar cyanoformaldehyde (CNCHO)

Anthony J. Remijan et al.

ASTROPHYSICAL JOURNAL LETTERS (2008)

添加到收藏夹

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Astronomy & Astrophysics

Chemical behavior of polycyanoacetylene radicals on gaseous and ice water: A computational perspective

Hong-Bin Xie et al.

ASTROPHYSICAL JOURNAL (2007)

添加到收藏夹

Article Chemistry, Physical

General orbital invariant MP2-F12 theory

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Review Chemistry, Multidisciplinary

Modeling the kinetics of bimolecular reactions

Antonio Fernandez-Ramos et al.

CHEMICAL REVIEWS (2006)

添加到收藏夹

Article Chemistry, Physical

An ignored but most favorable channel for NCO+C2H2 reaction

Hong-bin Xie et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Astronomy & Astrophysics

Reaction mechanism of oxygen atoms with cyanoacetylene in the gas phase and on water ice

Hong-Bin Xie et al.

ASTROPHYSICAL JOURNAL (2006)

添加到收藏夹

Article Chemistry, Physical

Ab initio quantum chemical studies of reaction mechanism for CN with CH2CO

WC Zhang et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

添加到收藏夹

Article Chemistry, Physical

Theoretical study of the mechanism of CH2CO+CNreaction

H Sun et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Cyanoketene: the microwave spectrum and structure of an unstable molecule

M Hahn et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2004)

添加到收藏夹

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)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.