Cargando…

The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in C(S) molecular symmetry with the planar pyridine ring...

Descripción completa

Detalles Bibliográficos
Autores principales:	Belova, Natalya V., Girichev, Georgiy V., Kotova, Vitaliya E., Korolkova, Kseniya A., Trang, Nguyen Hoang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7094666/ https://www.ncbi.nlm.nih.gov/pubmed/32226136 http://dx.doi.org/10.1016/j.molstruc.2017.11.070

Ejemplares similares

Molecular structure and electron distribution of 4-nitropyridine N-oxide: Experimental and theoretical study of substituent effects
por: Belova, Natalya V., et al.
Publicado: (2020)

Gas‐Phase Structures of Potassium Tetrakis(hexafluoro‐ acetylacetonato) Lanthanide(III) Complexes [KLn(C(5)HF(6)O(2))(4)] (Ln=La, Gd, Lu)
por: Girichev, Georgiy V., et al.
Publicado: (2020)

The Equilibrium Molecular Structure of Cyclic (Alkyl)(Amino) Carbene Copper(I) Chloride via Gas-Phase Electron Diffraction and Quantum Chemical Calculations
por: Belyakov, Alexander V., et al.
Publicado: (2023)

The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of ortho-Substituted Benzenesulfonic Acids. A Density Functional Theory Study
por: Giricheva, Nina I., et al.
Publicado: (2020)

Molecular Structure of Gaseous Oxopivalate Co(II): Electronic States of Various Multiplicities
por: Giricheva, Nina I., et al.
Publicado: (2023)

Crystal structure, vibrational and optic properties of 2-N-methylamino-3-methylpyridine N-oxide – Its X-ray and spectroscopic studies as well as DFT quantum chemical calculations
por: Bryndal, I., et al.
Publicado: (2019)

Dimerization of Acetic Acid in the Gas Phase—NMR Experiments and Quantum-Chemical Calculations
por: Socha, Ondřej, et al.
Publicado: (2020)

Adsorption of radionuclides on ferrocyanides: quantum-chemical calculations
por: Stasyuk, I V, et al.
Publicado: (2006)

Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase
por: Pogonin, Alexander E., et al.
Publicado: (2021)

6-Methylpyridin-2-amine
por: Draguta, Sergiu, et al.
Publicado: (2012)

Conformational Properties of 1-Halogenated-1-Silacyclohexanes, C(5)H(10)SiHX (X = Cl, Br, I): Gas Electron Diffraction, Low-Temperature NMR, Temperature-Dependent Raman Spectroscopy, and Quantum-Chemical Calculations†
por: Wallevik, Sunna Ó., et al.
Publicado: (2013)

Quantum-chemical calculations of molecular systems as the basis of nanotechnologiesin applied quantum chemistry
por: Zaikov, GE, et al.
Publicado: (2012)

Dimer Rhenium Tetrafluoride with a Triple Bond Re-Re: Structure, Bond Strength
por: Giricheva, Nina I., et al.
Publicado: (2023)

Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods
por: Rijal, Ramesh, et al.
Publicado: (2022)

Cyclic Dimers of 4-n-Propyloxybenzoic Acid with Hydrogen Bonds in the Gaseous State
por: Giricheva, Nina I., et al.
Publicado: (2022)

Femtosecond gas-phase mega-electron-volt ultrafast electron diffraction
por: Shen, X., et al.
Publicado: (2019)

Structures, Electronic Properties, and Interactions of Cetyl Alcohol with Cetomacrogol and Water: Insights from Quantum Chemical Calculations and Experimental Investigations
por: Tran, Hung Huu, et al.
Publicado: (2021)

6-Methylpyridin-3-amine
por: Zhu, Kai, et al.
Publicado: (2008)

Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules
por: Ásgeirsson, Vilhjálmur, et al.
Publicado: (2017)

Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin
por: Suess, Christian J., et al.
Publicado: (2017)

Forming NCO(–) in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations
por: Yurtsever, E., et al.
Publicado: (2015)

Sublimation Enthalpies of Substituted Pyridine N-Oxides
por: Belova, N. V., et al.
Publicado: (2021)

Bibliography of gas phase electron diffraction: supplement 1980-1982
por: Herde, E, et al.
Publicado: (1985)

Constant chemical potential approach for quantum chemical calculations in electrocatalysis
por: Schneider, Wolfgang B, et al.
Publicado: (2014)

An impending inhibitor useful for the oil and gas production industry: Weight loss, electrochemical, surface and quantum chemical calculation
por: Singh, Ambrish, et al.
Publicado: (2017)

Structure of Proton-Bound Methionine and Tryptophan Dimers in the Gas Phase Investigated with IRMPD Spectroscopy and Quantum Chemical Calculations
por: Andersson, Åke, et al.
Publicado: (2020)

2-Methylpyridine–urea (1/1)
por: Ashurov, Jamshid, et al.
Publicado: (2012)

Molecular Structure, Vibrational Spectrum and Conformational Properties of 4-(4-Tritylphenoxy)phthalonitrile-Precursor for Synthesis of Phthalocyanines with Bulky Substituent
por: Tverdova, Natalia V., et al.
Publicado: (2022)

Quantum machine learning for electronic structure calculations
por: Xia, Rongxin, et al.
Publicado: (2018)

Anomalous Thermal Expansion of HoCo(0.5)Cr(0.5)O(3) Probed by X-ray Synchrotron Powder Diffraction
por: Hreb, Vasyl, et al.
Publicado: (2017)

High current table-top setup for femtosecond gas electron diffraction
por: Zandi, Omid, et al.
Publicado: (2017)

Chemical and biophysical characterization of novel potassium channel blocker 3-fluoro-5-methylpyridin-4-amine
por: Sun, Yang, et al.
Publicado: (2023)

Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations
por: Sulimov, Alexey, et al.
Publicado: (2022)

catena-Poly[sodium [[tris(3-methylpyridine-2-carboxylato)europate(III)]-μ-3-methylpyridine-2-carboxylato] trihydrate]
por: Kang, Sung Kwon
Publicado: (2010)

Periodicity of the Affinity of Lanmodulin for Trivalent Lanthanides and Actinides: Structural and Electronic Insights from Quantum Chemical Calculations
por: Prejanò, Mario, et al.
Publicado: (2023)

Diffraction 2002 : interpretation of the new diffractive phenomena in quantum chromodynamics and in the S-matrix theory
por: Fiore, R, et al.
Publicado: (2003)

2-Ferrocenyl-6-methylpyridin-3-ol
por: Wang, Zhi-Qiang, et al.
Publicado: (2008)

6-Methylpyridine-2(1H)-thione
por: Lian, Guo-Jun, et al.
Publicado: (2010)

5-Bromo-2-methylpyridine N-oxide
por: Liu, Bo-Nian, et al.
Publicado: (2008)

Flow Synthesis of 2-Methylpyridines via α-Methylation
por: Manansala, Camille, et al.
Publicado: (2015)

Cannot write session to /tmp/vufind_sessions/sess_f2kl9kms8u5s9p1qds7to4ga4o