Theoretical calculations on the thermodynamics for the synthesis reactions of polyoxymethylene dimethyl ethers

Acta Chimica Sinica

Volumn 67, Issue 8, 2009, Pages 767-772

  Lei, Yanhua ^a   Sun, Qing ^a   Chen, Zhaoxu ^a   Shen, Jianyi ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

Density function theory (DFT); Isodesmic reaction; Polyoxymethylene dimethyl ether (PODE); Thermodynamic equilibrium conversion; Thermodynamic parameter

Indexed keywords

EID: 83755209399     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (15)

1. Shen W., Zhang A.L., Han W.J. J. Tsinghua Univ. 2007, 47, 441 (in Chinese).
2. Gary P.H., Michael J. S. US 6160186, 2000 [Chem. Abstr. 2000, 132, 350085].
3. Schelling H., Stroefer E., Pinkos R., Haunert A., Tebben G.D., Hasse H., Blagov S.CN 101048357, 2007 [Chem. Abstr. 2006, 144, 432473].
4. Wiberg K.B., Murckot M.A. J. Am. Chem. Soc. 1989, 111, 4821.
5. Huang Y.R., Knippenberg S., Hajgato B., Francuois J. P., Deng J. K., Deleuze M.S. J. Phys. Chem. A 2007, 111, 5879.
6. Smith G.D., Jaffe R.L. J. Phys. Chem. 1994, 98, 9072.
7. Frisch M.J., Truck G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J. R., Zakrzewski V.G., Montgomery J. J. A., Stratmann R.E., Burant J. C., Dapprich S., Millam J. M., Daniels A.D., Kudin K.N., Strain M. C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J. B., Cioslowski J., Ortiz J. V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., 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., Andres J. L., Gonzalez C., Head-Gordon M., Replogle E.S., Pople J. A. Gaussian 03, Revision B.04, Gaussian Pittsburgh PA, 2003.
8. Smith G.D., Jaffe R.L. J. Phys. Chem. 1994, 98, 9078.
9. Cramer C.J., Kelterer A.M. J. Comput. Chem. 2001, 22, 1194.
10. Peterson S., Good D.A., Francisco J. S. J. Phys. Chem. A 1999, 103, 916.
11. Curtiss L.A., Raghavachari K., Redfern P.C., Pople J. A. J. Chem. Phys. 1997, 106, 1063.
12. Qiu L., Xiao H.M., Gong X.D., Ju X.H., Zhu W.H. J. Phys. Chem. A 2006, 110, 3797.
13. Zeng X.L., Liu H.X., Liu H.Y. Acta Chim. Sinica 2007, 65, 1797 (in Chinese).
14. Davad R.L. CRC Handbook of Chemistry and Physics, 88th ed., Taylor & Francies Group Boca Raton, 2007-2008, Chapter 5.
15. Cheng H., Parekh V.S. J. Phys. Chem. A 1998, 102, 1568.