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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2014, 118, 20, 3705-3709
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Energetic and Structural Study of Bisphenols

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† Instituto de Quı́mica-Fı́sica “Rocasolano”, CSIC, Serrano 119, 28006 Madrid, Spain
‡ Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, P-4169-007 Porto, Portugal
§ Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, Maryland 21250, United States
*J. Z. Dávalos: phone, 34-915619400; e-mail, [email protected]
*L. M. N. B. F. Santos: phone, 34-915619400; e-mail, [email protected]
Cite this: J. Phys. Chem. A 2014, 118, 20, 3705–3709
Publication Date (Web):May 1, 2014
https://doi.org/10.1021/jp503567c
Copyright © 2014 American Chemical Society
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Abstract

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We have studied thermochemical, thermophysical and structural properties of bisphenols A, E, F, and AP. In particular, the standard enthalpies of sublimation and the standard enthalpies of formation in the gas phase at 298.15 K for all these species were experimentally determined. A computational study, through M05-2X density functional theory, of the various species shed light on structural effects and further confirmed, by means of the isodesmic reaction scheme, the excellent consistency of the experimental results. Our results reflect also the fact that energetic substituent effects are transferable from diphenylalkanes to bisphenols.

Supporting Information

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S1. DSC measurements: Molar heat capacities at constant pressure. S2. Combustion calorimetry. S3. Sublimation method: Knudsen effusion/quartz crystal microbalance. S4. Computational results (including geometrical data, energy profiles, coordinates, and enthalpies). S5. Standard enthalpy of formation, ΔfHm0(g), of 2,2-diphenylpropane. This material is available free of charge via the Internet at http://pubs.acs.org

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Cited By

This article is cited by 6 publications.

  1. Juan Z. Dávalos, Ana C. Valderrama-Negrón, Julio R. Barrios, Vera L. S. Freitas, Maria D. M. C. Ribeiro da Silva. Energetic and Structural Properties of Two Phenolic Antioxidants: Tyrosol and Hydroxytyrosol. The Journal of Physical Chemistry A 2018, 122 (16) , 4130-4137. https://doi.org/10.1021/acs.jpca.8b00457
  2. José C. S. Costa, Juan Z. Dávalos, and Luís M. N. B. F. Santos . Phase Transition Thermodynamics of Bisphenols. The Journal of Physical Chemistry A 2014, 118 (41) , 9712-9719. https://doi.org/10.1021/jp505404w
  3. Qiong Wang, Danfeng Zhang, Lijun Yang, Lei Zhang. Constructed [email protected] hollow porous spherical Ni-loaded CdFe2O4 modified electrode for highly sensitive simultaneous electrochemical analysis of bisphenols. Sensors and Actuators B: Chemical 2017, 246 , 800-808. https://doi.org/10.1016/j.snb.2017.02.153
  4. William Acree, James S. Chickos. Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization, and Fusion Enthalpies from 1880 to 2015. Part 2. C 11 –C 192. Journal of Physical and Chemical Reference Data 2017, 46 (1) , 013104. https://doi.org/10.1063/1.4970519
  5. Juan Z. Dávalos, Rafael Notario, Carlos A. Cuevas, Josep M. Oliva, Alfonso Saiz-Lopez. Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry. Computational and Theoretical Chemistry 2017, 1099 , 36-44. https://doi.org/10.1016/j.comptc.2016.11.009
  6. Juan Z. Dávalos, Andrés Guerrero, Ana C. Valderrama-Negrón, Violeta Romero, Alexsandre F. Lago. Energetics and structural properties of neutral and deprotonated phenyl carbinols. The Journal of Chemical Thermodynamics 2016, 97 , 315-321. https://doi.org/10.1016/j.jct.2016.02.010

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