Thermodynamic properties of 1,2-cyclohexanediols

详细信息    查看全文

• 作者：V. N. Emel’yanenko ; S. P. Verevkin
• 关键词：1 ; 2 ; cyclohexanediols ; enthalpy of formation ; enthalpy of sublimation ; quantum ; chemical calculations ; hydrogen bonds
• 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
• 出版年：2015
• 出版时间：October 2015
• 年：2015
• 卷：89
• 期：10
• 页码：1740-1744
• 全文大小：410 KB
• 参考文献：1.P. E. Verkade, J. Coops, and Chr. Maan, Ann. Chem. 467, 217 (1928).CrossRef
  2.W. A. Roth and Fr. Muller, Ber. Dtsch. Chem. 62, 1188 (1929).CrossRef
  3.C. Zhou, Y. Zhang, and D. Jiang, Chin. J. Chem. Eng. 11, 598 (2003).
  4.T. M. R. Maria, F. S. Costa, M. L. P. Leitao, and J. S. Redinha, Thermochim. Acta 269-70, 405 (1995).
  5.J. S. Chickos and W. E. Acree, J. Phys. Chem. Ref. Data 32, 519 (2003).CrossRef
  6.R. Sillanpaa, M. Leskela, and L. Hiltunen, Acta Chem. Scand. B 38, 249 (1984).CrossRef
  7.S. Hanessian, A. Gomtsyan, M. Simard, and S. Roelens, J. Am. Chem. Soc. 116, 4495 (1994).CrossRef
  8.V. N. Emel’yanenko, S. P. Verevkin, and A. Heintz, J. Am. Chem. Soc. 129, 3930 (2007).CrossRef
  9.S. Sunner and M. Mansson, Experimental Chemical Thermodynamics, Vol. 1: Combustion Calorimetry (Pergamon, Oxford, 1979).
  10.Atomic Weights of the Elements 2011, IUPAC Tech. Report, Appl. Pure Chem. 85, 1047 (2013).
  11.J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989).
  12.S. P. Verevkin and C. Schick, J. Chem. Eng. Data 45, 946 (2000).CrossRef
  13.D. Kulikov, S. P. Verevkin, and A. Heintz, J. Chem. Eng. Data 46, 1593 (2001).CrossRef
  14.N. L. Allinger, Y. H. Yuh, and J. H. Lii, J. Am. Chem. Soc. 111, 8551 (1989).CrossRef
  15.M. J. Frisch et al., Gaussian 09, Rev. C.01 (Gaussian Inc., Wallingford CT, 2010).
  16.L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 126, 084108 (2007).CrossRef
  
• 作者单位：V. N. Emel’yanenko (1)
  S. P. Verevkin (2)
  
  1. Kazan Federal University, Kazan, 420008, Russia
  2. University of Rostock, 18051, Rostock, Germany
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1531-863X

文摘

The enthalpy values for the combustion and formation of crystalline cis and trans-1,2-cyclohexanediols are determined via bomb calorimetry. The vapor pressures of the compounds and their enthalpies of sublimation are measured. Using quantum-chemical methods, the reliability of the experimental data is estimated, the molecular structures of the compounds are studied, and the structures of the most stable conformers are established. The energy values of the intramolecular hydrogen bonds in the diol molecules are found. Keywords 1,2-cyclohexanediols enthalpy of formation enthalpy of sublimation quantum-chemical calculations hydrogen bonds