Organic carbonates: Experiment and ab initio calculations for prediction of thermochemical properties

Journal of Physical Chemistry A

Volumn 112, Issue 42, 2008, Pages 10667-10673

  Verevkin, Sergey P ^a   Emel'yanenko, Vladimir N ^a   Kozlova, Svetlana A ^a  

^a UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONATES; CARBONATION; FORECASTING; HYDROSTATIC PRESSURE; THERMODYNAMIC PROPERTIES; VAPOR PRESSURE; VAPORIZATION;

AB INITIO CALCULATIONS; ADDITIVITY; COMBUSTION CALORIMETRIES; DIPHENYL CARBONATES; ENTHALPIES OF FORMATIONS; ENTHALPIES OF VAPORIZATIONS; MOLAR ENTHALPIES; ORGANIC CARBONATES; STANDARD ENTHALPIES; STANDARD MOLAR ENTHALPIES; TEMPERATURE DEPENDENCES; TRANSPIRATION METHODS;

ENTHALPY;

BENZENE DERIVATIVE; BENZYL DERIVATIVE; CARBONIC ACID DERIVATIVE; TERT BUTYL PHENYL CARBONATE; TERT-BUTYL PHENYL CARBONATE;

ARTICLE; CALORIMETRY; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PREDICTION AND FORECASTING; PRESSURE; QUANTUM THEORY; THERMODYNAMICS; VOLATILIZATION;

BENZENE DERIVATIVES; BENZYL COMPOUNDS; CALORIMETRY; CARBONATES; COMPUTER SIMULATION; MODELS, CHEMICAL; PREDICTIVE VALUE OF TESTS; PRESSURE; QUANTUM THEORY; THERMODYNAMICS; VOLATILIZATION;

EID: 55649089822     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8024705     Document Type: Article

References (54)

1. Cao, M.; Meng, Y.; Lu, Y. React. Kinet. Catal Lett. 2006, 88, 251.
2. Sakakura, T.; Choi, J. C.; Yasuda, H. Chem. Rev. 2007, 107, 2365.
3. Verevkin, S. P.; Toktonov, A. V.; Chernyak, Y.; Schaffner, B.; Borner, A. Fluid Phase Equilib. 2008, 268, 1-6.
4. Kozlova, S. A.; Emel'yanenko, V. N.; Georgieva, M.; Verevkin, S. P.; Chernyak, Y.; Schaffner, B.; Borner, A. J. Chem. Thermodyn. 2008, 40, 1136-1140.
5. Verevkin, S. P. J. Chem. Eng. Data 2000, 45, 953.
6. Verevkin, S. P. J. Chem. Eng. Data 2002, 47, 1071.
7. Roganov, G. N.; Pisarev, P. N.; Emel'yanenko, V. N.; Verevkin, S. P. J. Chem. Eng. Data 2005, 50, 1114.
8. Emel'yanenko, V. N.; Kabo, G. J.; Verevkin, S. P. J. Chem. Eng. Data 2006, 51, 79.
9. Emel'yanenko, V. N.; Toktonov, A. V.; Kozlova, S. A.; Verevkin, S. P.; Andrushko, V.; Andrushko, N.; Borner, A. J. Phys. Chem. A 2008, 112, 4036-4045.
10. Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.; Smith, N. K. J. Chem. Eng. Data 1997, 42, 1037.
11. Mansson, M. J. Chem. Thermodyn. 1972, 4, 865-871.
12. Kusano, K. Thermochim. Acta 1985, 88, 109.
13. Chickos, J. S.; Acree, W. E., Jr.; Liebman, J. F. J. Phys. Chem. Ref. Data 1999, 28, 1535.
14. Chickos, J. S.; Webb, P.; Nichols, C. J. Chem. Thermodyn. 2002, 34, 1195.
15. Emel'yanenko, V. N.; Verevkin, S. P.; Heintz, A. J. Am. Chem. Soc. 2007, 129, 3930.
16. Atomic weights of the elements. Review 2000. Pure Appl. Chem. 2003, 75, 683.
17. Hubbard, W. N.; Scott, D. W.; Waddington, G. In Experimental Thermochemistry; Rossini, F. D., Ed.; Interscience: New York, 1956; p 75.
18. Kulikov, D.; Verevkin, S. P.; Heintz, A. Fluid Phase Equilib. 2001, 792, 187.
19. Nass, K.; Lenoir, D.; Kettrup, A. Angew. Chem., Int. Ed. 1995, 34, 1735.
20. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J. J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
21. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703.
22. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1976.
23. Cox, J. D., Wagman, D. D., Medvedev, V. A., Eds. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989.
24. Olofsson, G. In Combustion Calorimetry; Sunner, S., Mansson, M., Eds.; Pergamon: New York, 1979; Chapter 6.
25. Sinke, G. C.; Hildenbrand, D. L.; McDonald, R. A.; Kramer, W. R.; Stull, D. R. J. Phys. Chem. 1958, 62, 1461.
26. Mei, F.; Li, G.; Wang, H. Huaxue Gongcheng (Xi'an, People's Repub. China) 2001, 29, 56.
27. Chickos, J. S.; Acree, W. E., Jr J. Phys. Chem. Ref. Data 2003, 32, 519.
28. Chickos, J. S.; Acree, W. E., Jr J. Phys. Chem. Ref. Data 2002, 31, 537.
29. Carson, A. S.; Fine, D. H.; Gray, P.; Laye, P. G. J. Chem. Soc. B 1971, 1611.
30. Raghavachari, K.; Stephanov, B. B.; Curtiss, L. J. Chem. Phys. 1997, 106, 6764.
31. Notario, R.; Castano, O.; Abboud, J.-L. M.; Gomperts, R.; Frutos, L. M.; Palmeiro, R. J. Org. Chem. 1999, 64, 9011.
32. Pedley, J. P.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: London, 1986.
33. Benson, S. W. Thermochemical Kinetics; Wiley: New York, 1976.
34. Cohen, N. J. Phys. Chem. Ref. Data 1996, 25, 1411.
35. Guthrie, J. P. J. Phys. Chem. A 2001, 105, 9196.
36. Edward, F. C. B.; Betsy, M. R. J. Phys. Chem. A 2006, 110, 1005.
37. Yu, J.; Sumathi, R.; Green, W. H., Jr J. Am. Chem. Soc. 2004, 126, 12685.
38. Lay, T. H.; Bozzelli, J. W.; Dean, A. M.; Ritter, E. R. J. Phys. Chem. 1995, 99, 14514.
39. Wiberg, K. B.; Bader, R. F.; Lau, C. D. J. Am. Chem. Soc. 1987, 109, 1001.
40. Rice, B. M.; Pai, S. V.; Hare, J. Combust. Flame 1999, 118, 445.
41. Herndon, W. C.; Biedermann, P. U.; Agranat, I. J. Org. Chem. 1998, 63, 7445.
42. Ibrahim, M. R. J. Phys. Org. Chem. 1990, 3, 126.
43. Dewar, M. J. S. J. Phys. Chem. 1985, 89, 2145.
44. Wiberg, K. B. J. Comput. Chem. 1984, 5, 197.
45. Chickos, J. S.; Hyman, A. S.; Ladon, L. H.; Liebman, J. F. J. Org. Chem. 1981, 46, 4294.
46. Ducros, M.; Gruson, J. F.; Sannier, H. Thermochim. Acta 1980, 36, 39.
47. Kiparisova, E. G.; Rabinovich, I. B. Dokl. Phys. Chem. (Engl. Transl.) 1971, 199, 675.
48. Friestad, G. K.; Marie, J. C.; Suh, Y. S.; Qin, J. J. Org. Chem. 2006, 71, 7016.
49. Wadsö, I. Acta Chem. Scand. 1966, 20, 544.
50. Krasnykh, E. L.; Verevkin, S. P.; Koutek, B.; Doubsky, J. J. Chem. Thermodyn. 2006, 38, 717.
51. Verevkin, S. P.; Emel'yanenko, V. N. Fluid Phase Equilib., in press.
52. Mato, F.; Cepeda, E. An. Quim. 1985, 81, 405.
53. Wadso, I. Acta Chem. Scand. 1960, 14, 561.
54. Verevkin, S. P.; Emel'yanenko, V. N.; Toktonov, A. V.; Chernyak, Y.; Schäfner, B.; Börner, A. J. Chem. Thermodyn. 2008, 40, 1428.