The Standard Enthalpies of Formation of Energetic 4,5-dinitroimidazole derivatives: A Theoretical Study

The standard enthalpies of formation for 7 derivatives of 4,5-dinitroimidazole in gas at 298 K were determined using isodesmic reactions at B3LYP/6-311G** and B3P86/6-311G** levels. The results indicate that the substitution of nitro group can increase the enthalpies of formation. The more the number of nitro group, the higher the enthalpies of formation. The standard enthalpies of formation of –NO2 and –CH3 substitution compounds on N atom are larger than corresponding ones on C atom.

Measurement and Prediction of Thermochemical Properties: Improved Increments for the Estimation of Enthalpies of Sublimation and Standard Enthalpies of Formation of Alkyl Derivatives of Urea

Journal of Chemical & Engineering Data ◽

10.1021/je050230z ◽

2006 ◽

Vol 51 (1) ◽

pp. 79-87 ◽

Cited By ~ 39

Author(s):

Vladimir N. Emel'yanenko ◽

Gennady J. Kabo ◽

Sergey P. Verevkin

Keyword(s):

Enthalpies Of Formation ◽

Thermochemical Properties ◽

Alkyl Derivatives ◽

Derivatives Of ◽

Enthalpies Of Sublimation

Standard enthalpies of formation of the tetra-µ-acetato-derivatives of dimolybdenum(II), chromium(II)–molybdenum(II), dichromium(II), and dichromium(II) dihydrate, and di-µ-acetato-bis(pentane-2,4-dionato)dimolybdenum(II), and their metal–metal bond enthalpy contributions

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9790001714 ◽

1979 ◽

pp. 1714-1717 ◽

Cited By ~ 14

Author(s):

Kingsley J. Cavell ◽

C. David Garner ◽

Geoffrey Pilcher ◽

Stephen Parkes

Keyword(s):

Enthalpies Of Formation ◽

Metal Bond ◽

Metal Metal ◽

Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene

Canadian Journal of Chemistry ◽

10.1139/cjc-2013-0117 ◽

2013 ◽

Vol 91 (10) ◽

pp. 999-1008 ◽

Cited By ~ 2

Author(s):

Ibrahem Altarawneh ◽

Mohammednoor Altarawneh ◽

Saleh Rawadieh

Keyword(s):

Experimental Data ◽

Heat Capacity ◽

Ir Spectra ◽

Theoretical Study ◽

Enthalpies Of Formation ◽

Geometrical Parameters ◽

Free Energies ◽

Calculated Enthalpy ◽

Thermochemical Parameters

Thermochemical and geometrical parameters and internal rotation barriers of all chlorinated nitrobenzene isomers were calculated with the G3MP2B3 composite method. Standard entropies, standard Gibbs free energies of formation, standard enthalpies of formation, and heat capacities were calculated and compared with their corresponding available experimental data. Our calculated enthalpy values agree well with the corresponding experimental data. The temperature dependence of entropy and heat capacity has been analysed. All isomers with ortho-chlorine substituents were found to be less stable than other corresponding isomers. Rotational barriers and distortions of the benzene rings were incorporated in the calculations of values for entropy and heat capacity. The IR spectra were calculated and found to be in reasonable agreement with the experimental spectra.

ChemInform Abstract: Standard Enthalpies of Formation of the Tetra-μ-acetato-derivatives of Dimolybdenum(II), Chromium(II)-Molybdenum(II), Dichromium(II) and Dichromium(II) Dihydrate and Di-μ-acetato-bis(pentane-2,4-dionato)dimolybdenum(II), and Their Met

Chemischer Informationsdienst ◽

10.1002/chin.198007099 ◽

1980 ◽

Vol 11 (7) ◽

Author(s):

K. J. CAVELL ◽

C. D. GARNER ◽

G. PILCHER ◽

S. PARKES

Keyword(s):

Enthalpies Of Formation ◽

Standard enthalpies of formation of some phenyl derivatives of cyclopropene

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2021.106538 ◽

2021 ◽

pp. 106538

Author(s):

S.M. Pimenova ◽

V.A. Lukyanova ◽

A.I. Druzhinina ◽

E.A. Miroshnichenko

Keyword(s):

Enthalpies Of Formation ◽

Standard enthalpies of formation of some refractory borides of 4d and 5d elements from high-temperature direct synthesis calorimetry

Journal de Chimie Physique ◽

10.1051/jcp/1993900349 ◽

1993 ◽

Vol 90 ◽

pp. 349-354 ◽

Cited By ~ 27

Author(s):

SV Meschel ◽

OJ Kleppa

Keyword(s):

High Temperature ◽

Direct Synthesis ◽

Enthalpies Of Formation ◽

Standard Enthalpies Of Formation

Thermochemistry of Organic and Heteroorganic Species. Part IX. Photoionization Studies of Isomerization and Fragmentation of Polysubstituted Cyclopropenes: Phenyl-Substituted Cyclopropenes

European Journal of Mass Spectrometry ◽

10.1255/ejms.330 ◽

2000 ◽

Vol 6 (1) ◽

pp. 53-64 ◽

Cited By ~ 6

Author(s):

V.V. Takhistov ◽

I.N. Domnin ◽

D.A. Ponomarev

Keyword(s):

Mass Spectrometry ◽

Enthalpy Of Formation ◽

Good Alternative ◽

Enthalpies Of Formation ◽

Isodesmic Reactions ◽

Ion Structure ◽

Photoionization Mass Spectrometry ◽

General Methodology ◽

Fragment Ions ◽

The Enthalpy Of Formation

Ionization and appearance energies of some fragment ions from 1,2,3-trimethy1-3-phenyl-, 3-methyl-1,2,3-triphenyl-, 1,2-diphenyl-3-methoxycarbonyl-, 1,2,3-triphenyl-3-methoxycarbonyl- and 1,3,3-triphenyl-2-methoxycarbonyl-cyclopropenes were measured by photoionization mass spectrometry. It was shown that in none of these compounds did the fragment ions possess the expected stable substituted cyclopropenium ion structure. Accordingly, possible schemes of molecular ion isomerization are given. The enthalpies of formation of nearly 50 substituted cyclopropenium ions, and ions of related structure, were estimated using series of isodesmic reactions. This publication, together with the previous works of the authors in this Journal, demonstrates the general methodology for estimation of the enthalpy of formation for even-electron ions. It is suggested that the present methodology can provide a good alternative to other estimation or computation procedures applied to the thermochemistry of ions.

A Theoretical Study of Substituted Stepwise Fluorinated Cyclopropanone Keto-Enol System

Zeitschrift für Naturforschung A ◽

10.1515/zna-2003-1211 ◽

2003 ◽

Vol 58 (12) ◽

pp. 749-755

Author(s):

Abdullah El-Alali ◽

Ali A. Marashdeh ◽

Salim M. Khalil

Keyword(s):

Theoretical Study ◽

Dipole Moments ◽

Heats Of Formation ◽

Geometrical Parameters ◽

Free Energies ◽

Isodesmic Reactions ◽

Orbital Energies ◽

Substantial Concentration ◽

Homo Lumo ◽

Complete Optimization

MINDO-Forces calculations have been performed with complete optimization of the geometries on stepwise fluorinated cyclopropanones and their enols. Increase in the number of fluorine atoms causes destabilization of cyclopropanone. Perfluorinated enol was found to be present in substantial concentration, as was mentioned in previous work. This is supported by calculations of Gibbs free energies and isodesmic reactions. Geometrical parameters, heats of formation, electron densities, dipole moments and orbital energies (HOMO-LUMO) are reported.