High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes

2018 ◽  
Vol 122 (28) ◽  
pp. 5993-6006 ◽  
Author(s):  
Ádám Ganyecz ◽  
Mihály Kállay ◽  
József Csontos
Keyword(s):  
Quantum Chemical ◽  
High Accuracy ◽  
Heats Of Formation ◽  
Network Data ◽  
Chlorinated Methanes

Methylamination of some 3,6-dinitro-1,8-naphthyridines with liquid methylamine – potassium permanganate

2000 ◽  
Vol 78 (7) ◽  
pp. 950-956
Author(s):  
Marian Wozniak ◽  
Maria Grzegozek ◽  
Piotr Surylo
Keyword(s):  
Quantum Chemical Calculations ◽  
Potassium Permanganate ◽  
Satisfactory Agreement ◽  
Quantum Chemical ◽  
Transition States ◽  
Molecular Orbitals ◽  
Heats Of Formation ◽  
Convenient Synthesis

3,6-Dinitro-1,8-naphthyridine and its 2-substituted derivatives are dehydro-methylaminated with the solution of potassium permanganate in liquid methylamine (LMA–PP) to the corresponding mono- or mono- and bis(methylamino)-3,6-dinitro-1,8-naphthyridines. In the case of 2-chloro- and 2-methoxy-3,6-dinitro-1,8-naphthyridine the replacement of chloro and methoxy substituents by the NHCH3 group occurs as well. Quantum-chemical calculations indicate the reactions to be controlled by the interaction of the frontal molecular orbitals (FMO) of the reagents. Moreover the heats of formation of intermediary methylamino-σ-adducts and transition states are calculated for the reaction studied. The calculations show satisfactory agreement between calculated and observed results. A convenient synthesis of some 2-substituted-3,6-dinitro-1,8-naphthyridines is reported.Key words: methylaminations, calculations PM3, nitro-1,8-naphthyridines, oxidation.

Heats of Formation of Hydrofluorocarbons Obtained by Gaussian-3 and Related Quantum Chemical Computations

2000 ◽  
Vol 104 (32) ◽  
pp. 7600-7611 ◽  
Author(s):  
Naomi L. Haworth ◽  
Michael H. Smith ◽  
George B. Bacskay ◽  
John C. Mackie
Keyword(s):  
Quantum Chemical ◽  
Heats Of Formation ◽  
Quantum Chemical Computations

HEATS OF FORMATION FOR BORON COMPOUNDS BASED ON QUANTUM CHEMICAL CALCULATIONS

2010 ◽  
Vol 09 (06) ◽  
pp. 1009-1019
Author(s):  
JIAHENG ZHANG ◽  
SHIQIAN WEI ◽  
CHAOZHU MAO ◽  
LIANG CHEN ◽  
HAIXIANG GAO ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Excellent Agreement ◽  
Quantum Chemical ◽  
Good Accuracy ◽  
Heats Of Formation ◽  
Boron Compounds ◽  
Light Atoms ◽  
Cl Atoms

We have calculated the heats of formation at 298.15 K of series of boron compounds including H , N , O , F , Cl atoms using the atomization enthalpies analysis based on eleven quantum chemical calculations. The majority of calculated values are in excellent agreement with available experiment values and Gaussian-n methods perform more accurate evaluations than other approaches. As with the existing literature, the following calculations of the heats of formation of borides containing light atoms are recommended as accurate values: ΔfHG2,298 (BH) = 442.731 kJ·mol-1, ΔfHG2,298 (BF3) = -1135.749 kJ·mol-1, the deviations are respectively 0.031 kJ·mol-1 and 0.251 kJ·mol-1. Furthermore, ab initio calculations of heats of formation of chlorinated boron compounds also show good accuracy and comparisons with previous thermodynamics data are made.

Calculation of reaction energies for ion-molecule processes of first-row ions and their hydrides

1989 ◽  
Vol 54 (11) ◽  
pp. 2910-2918 ◽  
Author(s):  
Zdeněk Herman ◽  
Rudolf Zahradník
Keyword(s):  
Quantum Chemical ◽  
Heats Of Formation ◽  
Chemical Methods ◽  
Interstellar Clouds ◽  
Ion Molecule Reactions ◽  
Quantum Chemical Methods ◽  
Reaction Energies ◽  
Boron Carbon

Reaction energies calculated by quantum chemical methods are compared with reaction enthalpies obtained on the basis of experimental heats of formation. Fifty six ion-molecule reactions (X+ + H2, XH+ + H2, where X is boron, carbon, or nitrogen, and reactions involving C2H2.+, C2H4.+, and C2H6.+) have been arranged into structurally related sets. Moreover, nine processes important in connection with the C2H2 formation in interstellar clouds are treated.

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