Understanding propyl cyanide and its isomers formation: ab initio study of the spectroscopy and reaction mechanisms

Recent detection of propyl cyanide (C3H7CN) toward the Galactic Center star-forming source Sagittarius B2(N) with both linear and branched structures has stimulated many experimental and theoretical studies.

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Proton Transport Mechanism and Pathways in the Superprotonic Phase of M3H(AO4)2 Solid Acids from Ab Initio Molecular Dynamics Simulations

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00757b ◽

2021 ◽

Author(s):

Boris Merinov ◽

Sergey Morozov

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Proton Transport ◽

Transport Mechanism ◽

Solid Acids ◽

Ab Initio Molecular Dynamics ◽

Theoretical Studies ◽

Dynamics Simulations ◽

Experimental And Theoretical Studies ◽

Superprotonic Phase

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

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Experimental and theoretical studies on group 1 metallacarboranes: Synthesis, structure and ab initio calculations of the NMR chemical shifts of the 1-(THF)-1-(TMEDA)-1-Na-2,4-(SiMe3)2-2,4-C2B4H5 and related carboranes1Dedicated to Professor Kenneth Wade, with all best wishes, of University of Durham, UK, on the occasion of his 65th birthday.1

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(97)00556-1 ◽

1998 ◽

Vol 550 (1-2) ◽

pp. 409-422 ◽

Cited By ~ 17

Author(s):

Maria B Ezhova ◽

Hongming Zhang ◽

John A Maguire ◽

Narayan S Hosmane

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Theoretical Studies ◽

65Th Birthday ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies ◽

Group 1

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Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations

Minerals ◽

10.3390/min11111283 ◽

2021 ◽

Vol 11 (11) ◽

pp. 1283

Author(s):

Francisco Javier Manjón ◽

Juan Ángel Sans ◽

Placida Rodríguez-Hernández ◽

Alfonso Muñoz

Keyword(s):

Raman Scattering ◽

Ab Initio Calculations ◽

Ab Initio ◽

Phase Change Materials ◽

High Pressures ◽

Complete Characterization ◽

Vibrational Properties ◽

Theoretical Studies ◽

Experimental And Theoretical Studies

Lattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies are complementary to structural characterization, usually by means of electron, neutron, or X-ray diffraction measurements. In particular, Raman scattering and infrared absorption measurements are very powerful, and are the most common and easy techniques to obtain information on the vibrational modes at the Brillouin zone center. Unfortunately, many materials, like most minerals, cannot be obtained in a single crystal form, and one cannot play with the different scattering geometries in order to make a complete characterization of the Raman scattering tensor of the material. For this reason, the vibrational properties of many materials, some of them known for millennia, are poorly known even under room conditions. In this paper, we show that, although it seems contradictory, the combination of experimental and theoretical studies, like Raman scattering experiments conducted at high pressure and ab initio calculations, is of great help to obtain information on the vibrational properties of materials at different pressures, including at room pressure. The present paper does not include new experimental or computational results. Its focus is on stressing the importance of combined experimental and computational approaches to understand materials properties. For this purpose, we show examples of materials already studied in different fields, including some hot topic areas such as phase change materials, thermoelectric materials, topological insulators, and new subjects as metavalent bonding.

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Oxidation of Disilenes: Experimental and Theoretical Studies

Zeitschrift für Naturforschung B ◽

10.1515/znb-1994-1219 ◽

1994 ◽

Vol 49 (12) ◽

pp. 1737-1742 ◽

Cited By ~ 4

Author(s):

Kirsten L. McKillop ◽

Robert West ◽

Timothy Clark ◽

Heinz Hofmann

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Product Distribution ◽

Theoretical Studies ◽

Mo Calculations ◽

Tert Butyl ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo ◽

Experimental And Theoretical Studies

The oxidation of E-1,2-di-tert-butyl-1,2-dimesityl disilene (1) in benzene by gaseous dioxygen to give 2 and 3 has been studied at various temperatures and with rapid or slow addition of oxygen. The effect of various additives (amines, phosphines, THF) on the product distribution was also investigated. Ab initio MO calculations were carried out on the oxidation of H2Si=SiH2 with triplet oxygen. These led to a proposed reaction mechanism for the oxidation of 1, in which the initial intermediate is a disileneperoxy biradical 6′, which can close to give 2 or react with another molecule of disilene to give ultimately 3.

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