Computational Determination of Heats of Formation of Energetic Compounds

1995 ◽  
Vol 418 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
M. Edward Grice
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Functional Group ◽  
Solid Phase ◽  
Heats Of Formation ◽  
Energetic Compounds ◽  
Phase Data ◽  
Heats Of Vaporization ◽  
Group Effects

AbstractA recently-developed density functional procedure for computing gas phase heats of formation is briefly described and results for several categories of energetic compounds are summarized and discussed. Liquid and solid phase values can be obtained by combining the gas phase data with heats of vaporization and sublimation estimated by means of other relationships. Some observed functional group effects upon heats of formation are noted.

Determination of the Force Constants of Non-linear XY2 Molecules in the Gas-Phase by the GF Matrix Method

2004 ◽  
Vol 59 (9) ◽  
pp. 621-622 ◽  
Author(s):  
Fatih Ucun ◽  
Vesile Gūçlü
Keyword(s):  
Gas Phase ◽  
Condensed Phase ◽  
Matrix Method ◽  
Solid Phase ◽  
Force Constants ◽  
Matrix Solution ◽  
The Matrix ◽  
Newton Raphson ◽  
Raphson Method

The force constants of the internal coordinates of nonlinear XY2 molecules in the gas-phase were calculated by using the GF matrix method. The matrix solution was carried out by means a computer program built relative to the Newton-Raphson method and the calculations were listed in a table. The force constants of some molecules in the liquidand solid- phase were also found and compared with these ones, and it was seen that the force constants for more condensed phase are lower as in an agreement with having its lower frequency.

scholarly journals Determination of Acidity Constants, Partition Coefficients between Water and 1-Octanol, and Deprotonation Route of 4-tert-buthyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol and 4-hydroxy-3,5-bis(morpholin-1-ylmethyl)benzonitrile; Compounds with Antihypert

2017 ◽  
Vol 60 (3) ◽  
Author(s):  
Agustin Ibarra-Escutia ◽  
Alberto Rojas-Hernández ◽  
Annia Galano ◽  
Enrique Ángeles ◽  
Diana Martínez-Mendoza ◽  
...  
Keyword(s):  
Partition Coefficients ◽  
Density Functional ◽  
Functional Group ◽  
Uv Spectroscopy ◽  
Acidity Constants ◽  
Functional Theory ◽  
Zone Electrophoresis ◽  
Capillary Zone ◽  
Antihypertensive Properties

The pKa values for two compounds (LQM303 and LQM314) with antihypertensive properties were determined by UV spectroscopy (T = 310.15 K and I = 0.15 M) and by Capillary Zone Electrophoresis (T = 310.15 K and I = 0.05 M), using the program SQUAD. The partition coefficients (logP) between water and 1-octanol have also been determined experimentally, demonstrating that both compounds fulfill with the physicochemical parameter logP ≤ 5 of Lipinski´s rules. Calculations on the framework of Density Functional Theory have allowed identifying the functional group related to each pKa for each compound.

Computational Determination of Nitroaromatic Solid Phase Heats of Formation

2004 ◽  
Vol 15 (5) ◽  
pp. 469-478 ◽  
Author(s):  
Peter Politzer ◽  
Pat Lane ◽  
Monica C. Concha
Keyword(s):  
Solid Phase ◽  
Heats Of Formation

Nonlocal density functional calculation of gas phase heats of formation

1995 ◽  
Vol 16 (5) ◽  
pp. 654-658 ◽  
Author(s):  
Dariush Habibollahzadeh ◽  
M. Edward Grice ◽  
Monica C. Concha ◽  
Jane S. Murray ◽  
Peter Politzer
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Heats Of Formation ◽  
Density Functional Calculation

scholarly journals Functional Group Effects on the HOMO–LUMO Gap of g-C3N4

Nanomaterials ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 589 ◽  
Author(s):  
Hao Li ◽  
Zhien Zhang ◽  
Yulu Liu ◽  
Wanglai Cen ◽  
Xubiao Luo
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Density Functional ◽  
Carbon Nitride ◽  
Functional Group ◽  
Functional Theory ◽  
Metal Free ◽  
Homo Lumo ◽  
Group Effects

Graphitic carbon nitride (g-C3N4) is a promising semiconductor material which has been widely studied in nanoscience. However, the effect of modifying the performance of g-C3N4 is still under debate. In this communication, we show the size and functional group effects on the g-C3N4 using density functional theory (DFT) calculations. It was found that a molecule with six repeated g-C3N4 units (g-C3N4-6) could be the smallest unit that converges to the limit of its HOMO–LUMO gap. Calculations of g-C3N4-6 with varying numbers of substituted C≡N, C=O, and O−H functional groups show that C≡N and C=O could narrow down the HOMO–LUMO gap, while O−H could slightly raise the gap. This study shows that the change of substituents could tune the band gap of g-C3N4, suggesting that rationally modifying the substituent at the edge of g-C3N4-based materials could help to significantly increase the photocatalytic properties of a metal-free g-C3N4.

Sign in / Sign up

Export Citation Format

Share Document