A New Method for Determining Gas Phase Heat of Formation of Aromatic Energetic Compounds

2007 ◽  
Vol 32 (2) ◽  
pp. 155-159 ◽  
Author(s):  
Mohammad H. Keshavarz ◽  
Masoud K. Tehrani
Keyword(s):  
Gas Phase ◽  
Heat Of Formation ◽  
New Method ◽  
Energetic Compounds

scholarly journals Calculating Heat of Formation Values of Energetic Compounds: A Comparative Study

2016 ◽  
Vol 2016 ◽  
pp. 1-11 ◽  
Author(s):  
Michael S. Elioff ◽  
Jordan Hoy ◽  
John A. Bumpus
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Heat Of Formation ◽  
Semiempirical Methods ◽  
Group Contribution Method ◽  
Energetic Compounds ◽  
Functional Theory ◽  
Test Set ◽  
Experimental Reference

Heat of formation is one of several important parameters used to assess the performance of energetic compounds. We evaluated the ability of six different methods to accurately calculate gas-phase heat of formation (ΔfH298,go) values for a test set of 45 nitrogen-containing energetic compounds. Density functional theory coupled with the use of isodesmic or other balanced equations yielded calculated results in which 82% (37 of 45) of the ΔfH298,go values were within ±2.0 kcal/mol of the most recently recommended experimental/reference values available. This was compared to a procedure using density functional theory (DFT) coupled with an atom and group contribution method in which 51% (23 of 45) of the ΔfH298,go values were within ±2.0 kcal/mol of these values. The T1 procedure and Benson’s group additivity method yielded results in which 51% (23 of 45) and 64% (23 of 36) of the ΔfH298,go values, respectively, were within ±2.0 kcal/mol of these values. We also compared two relatively new semiempirical approaches (PM7 and RM1) with regard to their ability to accurately calculate ΔfH298,go. Although semiempirical methods continue to improve, they were found to be less accurate than the other approaches for the test set used in this investigation.

New method for determination of heats of thermal gas-phase reactions yielding intermediates

1996 ◽  
Vol 45 (1) ◽  
pp. 56-59
Author(s):  
N. N. Buravtsev ◽  
Yu. A. Kolbanovskii ◽  
A. A. Ovsyannikov
Keyword(s):  
Gas Phase ◽  
New Method ◽  
Gas Phase Reactions

STRUCTURAL, ELECTRONIC AND QSAR PROPERTIES OF THE CYFLUTHRIN MOLECULE: A THEORETICAL AM1 AND PM3 TREATMENT

2006 ◽  
Vol 17 (10) ◽  
pp. 1391-1402 ◽  
Author(s):  
EMİNE DENİZ ÇALIŞIR ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Energy Level ◽  
Gas Phase ◽  
Ground State ◽  
Heat Of Formation ◽  
Tobacco Budworm ◽  
Vibrational Modes ◽  
Lumo Energy ◽  
Deciduous Fruit ◽  
Semi Empirical ◽  
Homo Energy Level

Cyfluthrin is a synthetic cyano-containing pyrethroid insecticide that has both contact and stomach poison action. It is a nonsystemic chemical used to control cutworms, ants, silverfish, cockroaches, mosquitoes, tobacco budworm and many others. Its primary agricultural uses have been for control of chewing and sucking insects on crops such as cotton, turf, ornamentals, hops, cereal, corn, deciduous fruit, peanuts, potatoes, and other vegetables. Cyfluthrin is also used in public health situations and for structural pest control. The structural, vibrational, electronic and QSAR properties of the cyfluthrin molecule in gas phase have been investigated theoretically by performing molecular mechanics method by using MM+ force field, and semi-empirical molecular orbital AM1 and PM3 calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. According to PM3 calculation, heat of formation of cyfluthrin molecule is about -48.58 kcal/mol (exothermic), which shows that this molecule thermodynamically be stable. The HOMO energy level for this molecule is found to be -9.701 eV and the LUMO energy level is -0.660 eV giving rise to a gap of 9.041 eV, which also indicates that cyfluthrin is thermodynamically stable.

scholarly journals Transition Metal Complexes with Tridentate Ligand: Preparation, Spectroscopic Characterization, Thermal Analysis and Structural Studies

2016 ◽  
Vol 13 (4) ◽  
pp. 770-781 ◽  
Author(s):  
Baghdad Science Journal
Keyword(s):  
Gas Phase ◽  
Transition Metal Complexes ◽  
Spectroscopic Characterization ◽  
Heat Of Formation ◽  
Electronic Energy ◽  
Molar Conductance ◽  
Tridentate Ligand ◽  
Structural Studies ◽  
1H And 13C Nmr ◽  
Ft Ir

New series of metal ions complexes have been prepared from the new ligand 1,5- Dimethyl-4- (5-oxohexan-2- ylideneamino) -2-phenyl- 1H-pyrazol-3 (2H)-one derived from 2,5-hexandione and 4-aminophenazone. Then, its V(IV), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) complexes prepared. The compounds have been characterized by FT-IR, UV-Vis, mass and 1H and 13C-NMR spectra, TGA curve, magnetic moment, elemental microanalyses (C.H.N.O.), chloride containing, Atomic absorption and molar conductance. Hyper Chem-8 program has been used to predict structural geometries of compounds in gas phase, the heat of formation, (binding, total and electronic energy) and dipole moment at 298 K.

New Method of Destroying Waste Anesthetic Gases Using Gas-Phase Photochemistry

2019 ◽  
Vol 131 (1) ◽  
pp. 288-297
Author(s):  
Verena Rauchenwald ◽  
Mark D. Rollins ◽  
Susan M. Ryan ◽  
Alex Voronov ◽  
John R. Feiner ◽  
...  
Keyword(s):  
Gas Phase ◽  
New Method ◽  
Anesthetic Gases

A New Method for Measuring the Diffusion Coefficient in a Gas Phase

2006 ◽  
Vol 110 (38) ◽  
pp. 11208-11213 ◽  
Author(s):  
Fereshteh Rouholahnejad ◽  
Mahmoud Tabrizchi
Keyword(s):  
Diffusion Coefficient ◽  
Gas Phase ◽  
New Method
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