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Abstrakty
2,3-Diketo-benzopiperazine, which exists as dimeric form in its crystal structure has been synthesized. The calculated results on the dimer at B3LYP/6-31G* level show that the average strength of the double hydrogen bonds is of medium-grade. Natural bond orbital analyses have been performed. The predicted harmonic vibration frequencies support the experimental values. The thermodynamic properties of the dimer at different temperatures have been calculated and the change of Gibbs free energy for the aggregation from the monomer to the dimerDelta GT = -30.86 kJ/mol at 298.15 K, which implies the spontaneous process of the dimer formation.
Wydawca
Czasopismo
Rocznik
Tom
Strony
1935--1944
Opis fizyczny
Bibliogr. 30 poz., rys.
Twórcy
autor
- Department of Chemistry, Huaiyin Teachers'College, Huaian, Jiangsu, 223001, P.R. China
autor
- New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, China
autor
- New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, China
autor
- New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, China
Bibliografia
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- 7. Freccero M., Di Valentin C. and Sarzi-Amade M., J Am. Chem. Soc., 125, 3544 (2003).
- 8. Labanowski J.K. and Andzelm J., Density Functional Methods in Chemistry. Springer Verlag: NY, 1991.
- 9. Dickson R.M. and Becke A.D., J. Chem. Phys., 99, 3898 (1993).
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- 11. Guo H., Sirois S., Proynov E.I. and Salaub D.R, In Theoretical Treatment ofHydrogen Bonding; Hadzy, D., Ed.; Wiley: NY, 1997.
- 12. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery A.J., Jr., 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., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S. and Pople J.A., Gaussian 98, Revision A. 7, Gaussian, Inc., Pittsburgh PA, 1998.
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- 24. Wilson A.J., International Tables for X-ray Crystallography, Volume C 1992, Kluwer Academic Publishers, Dordrecht: Tables 6.1.1.4 (pp. 500-502) and 4.2.6.8 (pp. 219-222).
- 25. Pople J.A., Schlegel H.B., Krishnan R., Defrees D.J., Binkley J.S., Frisch M.J., Whiteside R.A., Hout R.F. and Hehre W.J., Int. J. Quantum Chem., Quantum Chem. Symp., 15, 269 (1981).
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Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ1-0024-0129