scholarly journals Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1,1,2,2-tetrakis(trimethylsilyl)disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane

2014 ◽  
Vol 43 (26) ◽  
pp. 10175-10182 ◽  
Author(s):  
Jan Schwabedissen ◽  
Paul D. Lane ◽  
Sarah L. Masters ◽  
Karl Hassler ◽  
Derek A. Wann
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Geometric Structures ◽  
Phase Structures ◽  
Quantum Chemical Methods

Structures of the two title disilanes have been determined. The presence of bulky, flexible Me3Si groups dictates many aspects of the geometric structures.

Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods

2009 ◽  
Vol 20 (3) ◽  
pp. 435-442 ◽  
Author(s):  
Yuri V. Vishnevskiy ◽  
Natalja Vogt ◽  
Vitaliy I. Korepanov ◽  
Arkadii A. Ivanov ◽  
Lev V. Vilkov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Gas Phase Electron Diffraction

Structure, Stability, and Cycloaddition Reactions of Nitrile Selenides

2014 ◽  
Vol 67 (3) ◽  
pp. 444 ◽  
Author(s):  
Tibor Pasinszki ◽  
Melinda Krebsz ◽  
Balázs Hajgató
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Equilibrium Structure ◽  
Solid Matrix ◽  
Structure Stability ◽  
Chemical Methods ◽  
Bimolecular Reactions ◽  
Dilute Gas ◽  
Quantum Chemical Methods

The equilibrium structure, unimolecular reactions, and bimolecular reactions of nitrile selenides (XCNSe, where X = H, F, Cl, Br, CN, CH3) have been investigated using CCSD(T), CCSD(T)//B3LYP, and MR-AQCC//UB3LYP quantum-chemical methods. Nitrile selenides are demonstrated to be stable under isolated conditions at ambient temperature, i.e. in the dilute gas phase or in an inert solid matrix, but unstable in the condensed phase or solutions owing to bimolecular reactions. FCNSe and CH3CNSe cycloaddition with ethynes, ethenes, and nitriles was studied using the MR-AQCC//UB3LYP method. Cycloaddition was predicted to be facile at room temperature with small dipolarophiles.

scholarly journals A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

2014 ◽  
Vol 16 (32) ◽  
pp. 17018-17029 ◽  
Author(s):  
Andreas Stegmüller ◽  
Phil Rosenow ◽  
Ralf Tonner
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Phase Decomposition ◽  
Chemical Methods ◽  
Decomposition Products ◽  
Elementary Reactions ◽  
Quantum Chemical Methods ◽  
Precursor Molecules

Gas phase decomposition products of MOVPE precursor molecules TEG and TBP were identified via thermodynamic and kinetic data from a catalogue of 61 elementary reactions as calculated by quantum chemical methods.

Aplicyanins – brominated natural marine products with superbasic character

2016 ◽  
Vol 71 (8) ◽  
pp. 883-889 ◽  
Author(s):  
Marina D. Kostić ◽  
Vera M. Divac ◽  
Basam M. Alzoubi ◽  
Ralph Puchta
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Proton Affinities ◽  
Chemical Methods ◽  
Nucleus Independent Chemical Shift ◽  
Quantum Chemical Methods ◽  
Acetyl Group ◽  
Marine Products ◽  
Nics Calculations ◽  
Proton Sponges

AbstractBy using quantum chemical methods (B3LYP/6-311+G(2df,p)//B3LYP/6-31G(d)), we investigated the structures of aplicyanin A, aplicyanin B, aplicyanin C, aplicyanin D, aplicyanin E, and aplicyanin F along with their protonated structures. The calculated gas phase proton affinities of aplicyanin A, aplicyanin C, and aplicyanin E are around –250 kcal mol−1 and therefore more than 10 kcal mol−1 higher as in typical proton sponges such as 1,8-bis(dimethylamino)naphthalene. The compounds aplicyanin B, aplicyanin D, and aplicyanin F show reduced proton affinities of approximately –240 kcal mol−1 because of the acetyl group being conjugated with the imine N=C moiety. Nucleus-independent chemical shift (NICS) calculations on the same level of theory do not show any peculiarities, and a reasonable correlation between the toxicity of aplicyanins and the gas phase proton affinity is not observed.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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