Experimental Studies on Isonicotinato Zinc(II) Complex [Zn(C6H4NO2)2(H2O)4] and Density Functional Calculations

• Autorzy: Zhao P. , Jian F. , Li C.
• Języki publikacji: EN

Abstrakty

EN

Isonicotinato zinc(II) complex [Zn(C6H4NO2)2(H2O)4] has been synthesized by hydrothermal method and characterized by elemental analysis, electronic-spectra and thermogravimetric analysis. Density functional theory (DFT) method calculations of the structure, atomic charges distribution, electronic spectra, natural population analysis and the thermodynamic properties at different temperatures have been performed. The calculated results show the electronic transitions are mainly derived from the contribution of pi--pi* bands and the decomposition of the title compound should firstly occur at the bond of Zn-O, then at the bond of Zn-N, which agrees very well with the experimental data.

Słowa kluczowe

EN

isonicotinato zinc(II) complex; density functional theory; thermal property analysis; electronic spectra

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2005
• Tom: Vol. 79 / nr 6
• Strony: 1041--1046
• Opis fizyczny: Bibliogr. 13 poz., rys.

Twórcy

autor

Zhao P.

• Department of Chemistry, Huaiyin Teachers' College, Huaian, Jiangsu, 223001, P. R. China

autor

Jian F.

• New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao, Shandong 266042, P. R..China

autor

Li C.

• New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao, Shandong 266042, P. R..China

Bibliografia

• 1.Lipkowitz K.B. and Boyd D.B., Reviews in Computational Chemistry, lids.; VCH: New York, 1990-195 Vols. 1-13.
• 2.Niu S. and Hall M.B., Chem Rev., 100, 353 (2000).
• 3 Cotton KA. and Feng X.J., J. Am. Chem Soc., 119.7514 (1997).
• 4.Lijas A., Kannan K.K., Bergsten P.C., Waara I., Fridborg K., Strandberg B., Caribom V,, Jarup L Lovgren S. and PctcfM., Nature Mew Biol, 235, 131 (1972).
• 5.Poojarv D M., Zhang B. and Clearfield A., J Am. Chem. Soc., 119, 12550 (1997).
• 6.Poojary D M, Zhang B. and Clearfield A., Chem Mater., 11, 421 (1999).
• 7.Drumel S., Janvier P., Deniaud D. and Bujoli B.. J. Chem Soc., Chem. Commun., 1051 (1995).
• 8.Peng C.. Ayala P.Y., Schlegel H.B. and Frisch Coinput. Chem 49. 17 (1996).
• 9.Frisch M.J., TrucksG.W., Schlcgcl H.B., ScuseriaG.F.., Robb M.A..Cheeseman J.R., Montgomery J.A Vrcven Jr.,T., Kudin K.N., Burant J.C.. Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H„ liada M., Ehara M., Toyota K., Fukud R.. Hasegawa J.. Ishida M„ Nakajima T.. Honda Y„ Kitao O., Nakai H., Klene M., Li X., Knox J.E. Hratchian H.P., Cross J.B., Adamo, C„ Jaramillo J., Gomperts R . Stratmann R.E., Yazyev O. \ustii A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K„ Voth G.A., Salvador P. Dannenberg J.J., Zakrzcwski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O , Malick D.K. Rabuck A.D., Raghavachari K.. Forcsman J.B , Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowsk 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. and Pople J.A., Gaussian, Inc., Wallingford CT, 2004.
• 10.Runge E. and Gross E.K.U., Phys. Rev. Lett.. 52, 997 (1984).
• 11.Petersilka M.. Gossmann U.J. and Gross E.K.U., Phys. Rev Lett., 76, 1212 (1966).
• 12.Bauernschmitt R. and Ahlrichs R., Chem Phys. Lett, 256, 1996 (1996).
• 13.Jamorski C., Casida M E. and Salahub D R.,,J.Chem Phys., 104. 5134 (1996).