Abstract
The thermochemical study of the 1,3-bis(N-carbazolyl)benzene (NCB) and 1,4-bis(diphenylamino)benzene (DAB) involved the combination of combustion calorimetric (CC) and thermogravimetric techniques. The molar heat capacities over the temperature range of (274.15 to 332.15) K, as well as the melting temperatures and enthalpies of fusion were measured for both compounds by differential scanning calorimetry (DSC). The standard molar enthalpies of formation in the crystalline phase were calculated from the values of combustion energy, which in turn were measured using a semi-micro combustion calorimeter. From the thermogravimetric analysis (TGA), the rate of mass loss as a function of the temperature was measured, which was then correlated with Langmuir’s equation to derive the vaporization enthalpies for both compounds. From the combination of experimental thermodynamic parameters, it was possible to derive the enthalpy of formation in the gaseous state of each of the title compounds. This parameter was also estimated from computational studies using the G3MP2B3 composite method. To prove the identity of the compounds, the 1H and 13C spectra were determined by nuclear magnetic resonance (NMR), and the Raman spectra of the study compounds of this work were obtained.
Highlights
Instituto de Ecología, Universidad del Mar, Puerto Ángel, San Pedro Pochutla 70902, Oaxaca, Mexico; Centro de Investigação em Química da Universidade do Porto (CIQUP), Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, P-4169-007 Porto, Portugal; The thermochemical study of the 1,3-bis(N-carbazolyl)benzene (NCB) and Abstract: 1,4-bis(diphenylamino)benzene (DAB) involved the combination of combustion calorimetric (CC) and thermogravimetric techniques
The identification of NBC and DAB compounds was performed by nuclear magnetic resonance spectroscopy with respect to hydrogen-1 (1 H NMR), carbon-13 (13 C NMR), and
The results on spectroscopic data as well as the 1 H, 13 C NMR, and RAMAN spectra of the NCB and DAB are given in the Supplementary Materials (Table S1 and Figures S1–S6)
Summary
Materials to Develop Solar Cells: 1,3-Bis(N-carbazolyl)benzene and 1,4-Bis(diphenylamino)benzene. Instituto de Industrias, Universidad del Mar, Puerto Ángel, San Pedro Pochutla 70902, Oaxaca, Mexico. The thermochemical study of the 1,3-bis(N-carbazolyl)benzene (NCB) and Abstract: 1,4-bis(diphenylamino)benzene (DAB) involved the combination of combustion calorimetric (CC) and thermogravimetric techniques. From the thermogravimetric analysis (TGA), the rate of mass loss as a function of the temperature was measured, which was correlated with Langmuir’s equation to derive the vaporization enthalpies for both compounds. From the combination of experimental thermodynamic parameters, it was possible to derive the enthalpy of formation in the gaseous state of each of the title compounds. This parameter was estimated from computational studies using the G3MP2B3 composite method. To prove the identity of the compounds, the 1 H and 13 C spectra were determined by nuclear magnetic resonance (NMR), and the Raman spectra of the study compounds of this work were obtained
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