scholarly journals A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene

2019 ◽  
Vol 2019 ◽  
pp. 1-6
Author(s):  
Ibrahim A. M. Saraireh ◽  
Mohammednoor Altarawneh ◽  
Jibril Alhawarin ◽  
Mansour H. Almatarneh
Keyword(s):  
Enthalpies Of Formation ◽  
Geometrical Parameters ◽  
Reactivity Descriptors ◽  
Relative Preference ◽  
Fukui Indices ◽  
Calculated Enthalpy ◽  
Standard Enthalpies Of Formation ◽  
Complete Series ◽  
Thermochemical Parameters ◽  
Experimental Values

This contribution sets out to compute thermochemical and geometrical parameters of the complete series of chlorinated isomers of thiophene based on the accurate chemistry model of CBS-QB3. Herein, we compute standard entropies, standard enthalpies of formation, standard Gibbs free energies of formation, and heat capacities. Our calculated enthalpy values agree with available limited experimental values. The DFT-based reactivity descriptors were used to elucidate the site selectivity for the chlorination sequence of thiophene. The relative preference for chlorination was found to be in accord with the thermodynamic stability trends inferred based on the H scale. Calculated Fukui indices predict a chlorination sequence to ensue as follows: 2-chloro → 2,5-dichloro → 2,3,5-trichloro → 2,3,4,5-tetrachlorothiophene.

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

2013 ◽  
Vol 91 (10) ◽  
pp. 999-1008 ◽  
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 ◽  
Standard Enthalpies Of Formation ◽  
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.

Standard enthalpies of formation of N,N´-(1,3-phenylene)bis(phthalimide) and N,N´-(1,3-phenylene)bis(phthalimide-5-carboxilic acid)

2021 ◽  
pp. 178861
Author(s):  
Karina Salas-López ◽  
Miguel A. García-Castro ◽  
Patricia Amador ◽  
Ana M. Herrera-González ◽  
Alberto Galicia-Aguilar ◽  
...  
Keyword(s):  
Enthalpies Of Formation ◽  
Standard Enthalpies Of Formation

Standard enthalpies of formation of LaxCe1−x CoO3 compounds

2006 ◽  
Vol 80 (12) ◽  
pp. 2051-2053
Author(s):  
S. N. Solov’ev ◽  
K. K. Vlasenko ◽  
K. A. Minasyan
Keyword(s):  
Enthalpies Of Formation ◽  
Standard Enthalpies Of Formation

Standard Enthalpies of Formation of L-Glutathion and Products of Its Dissociation in Aqueous Solutions

2021 ◽  
Vol 95 (9) ◽  
pp. 1831-1834
Author(s):  
A. I. Lytkin ◽  
V. V. Chernikov ◽  
O. N. Krutova ◽  
A. A. Golubev ◽  
R. A. Romanov
Keyword(s):  
Aqueous Solutions ◽  
Enthalpies Of Formation ◽  
Standard Enthalpies Of Formation
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