Choice of quantum chemical methods and the calculation of the structure, dipole moment, and polarizability of phosphoryl compounds in the gas phase

2015 ◽  
Vol 56 (1) ◽  
pp. 10-16 ◽  
Author(s):  
A. V. Lebedev
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods

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.

Trimethylammoniodiformylmethylide: Structure and charge distribution

1980 ◽  
Vol 45 (1) ◽  
pp. 80-91 ◽  
Author(s):  
Vladimír Král ◽  
Zdeněk Arnold
Keyword(s):  
Dipole Moment ◽  
Total Energy ◽  
Ab Initio ◽  
Charge Distribution ◽  
Quantum Chemical ◽  
Energy Minimum ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Total Energy Minimum

Geometric arrangement of trimethylammoniodiformylmethylide (I) and charge distribution in this compound were calculated by quantum chemical methods (EHT, CNDO/2, INDO, PCILO, MINDO/2, ab initio). Total energy minimum was found for the arrangement If. The experimentally found dipole moment agrees very well with that calculated for this conformation.

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.

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.

Modelling Macroscopic Properties of Organic Species on the Basis of Quantum Chemical Analysis (on an Example of Inhibiting Efficiency of Ureides and Acetylides against Corrosion)

2014 ◽  
Vol 225 ◽  
pp. 7-12
Author(s):  
Georgy S. Beloglazov ◽  
Andrei A. Sikachina ◽  
Sergei M. Beloglazov
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
Quantum Chemical ◽  
Quantum Chemical Analysis ◽  
Chemical Methods ◽  
Organic Species ◽  
Quantum Chemical Methods ◽  
Homo And Lumo ◽  
Inhibitive Action ◽  
Quantum Chemical Data

The experimental data on efficiencies of a series of 7 ureides and 5 acetylides as inhibitors (IN) of corrosion of mild steel in Postgate B media compared to quantum chemical data; the following descriptors found to be essential to describe the inhibitive properties under given conditions: energies of the boundary molecular orbitals (HOMO and LUMO) and dipole moment. The inhibitive properties of the chosen ureides under given conditions are based on electron donating rather than accepting properties of their molecules. PM/3 method was found to be preferable compared to other quantum chemical methods used (i.e., MNDO, AM/1), and even non-empiricab initiomethods because it is found to be more helpful in explaining the mechanism of inhibitive action of organic species.

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
Sign in / Sign up

Export Citation Format

Share Document