Theoretical and Computational Developments
Density functional theoretical study of pKa of RCOOH (RH, CH3, and C2H5) using the combination of the extended clusters-continuum model
Article first published online: 10 MAR 2011
Copyright © 2011 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 112, Issue 2, pages 351–358, 15 January 2012
How to Cite
Du, D., Qin, M., Zhou, Z. and Fu, A. (2012), Density functional theoretical study of pKa of RCOOH (RH, CH3, and C2H5) using the combination of the extended clusters-continuum model. Int. J. Quantum Chem., 112: 351–358. doi: 10.1002/qua.22850
- Issue published online: 13 DEC 2011
- Article first published online: 10 MAR 2011
- Manuscript Accepted: 10 MAY 2010
- Manuscript Received: 5 MAR 2010
- National Science Foundation of China. Grant Number: 20773071
- Natural Science Foundation of Shandong Province. Grant Number: ZR2009BM037
- Doctor Foundation of Shandong Province. Grant Number: BS2009SF019
- Qufu Normal University Research Fund. Grant Number: XJ0718
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