Abstract
Electronic structure of hexamethyldisiloxane and octamethylcyclotetrasiloxane has been studied by means of X-ray emission spectroscopy and quantum-chemical simulation at the density functional theory level. From the analysis of the fine structure of X-ray emission SiKβ1-spectra and simulated densities of electronic states, the special features of chemical interactions of Si, O, and C atoms in these molecules are determined.
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Maizel, A., Leonhardt, G., and Sargan, R., X-Ray Spectra and Chemical Bonds, Kiev: Naukova Dumka, 1980.
Mazalov, L.N., Yumatov, V.D., Murakhtanov, V.V., Gel’mukhanov, F.Kh., Dolenko, G.N., Gluskin, E.S., and Kondratenko, A.V., Rentgenovskie spektry molekul (X-ray Spectra of Molecules), Novosibirsk: Nauka, 1977.
Danilenko, T.N., Tatevosyan, M.M., and Vlasenko, V.G., J. Struct. Chem., 2012, vol. 53, no. 5, p. 876. doi 10.1134/S0022476612050071
Danilenko, T.N., Tatevosyan, M.M., and Vlasenko, V.G., Phys. Solid State, 2012, vol. 54, no. 10, p. 2100. doi 10.1134/S10637834121001
Danilenko, T.N., Vlasenko, V.G., and Tatevosyan, M.M., Phys. Solid State, 2013, vol. 55, no. 12, p. 2582. doi 10.1134/S10637834131200
Danilenko, T.N., Tatevosyan, M.M., and Vlasenko, V.G., Bull. Russ. Acad. Sci., 2015, vol. 79, no. 11, p. 1376. doi 10.3103/S1062873815110064
Tatevosyan, M.M., Danilenko, T.N., and Vlasenko, V.G., Russ. J. Gen. Chem., 2016, vol. 86, no. 9, p. 2008. doi 10.1134/S107036321609005X
Danilenko, T.N., Tatevosyan, M.M., and Vlasenko, V.G., Russ. J. Gen. Chem., 2016, vol. 86, no. 10, p. 2344. doi 10.1134/S1070363216100169
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Vreven, T., Jr., 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., Hada, M., Ehara, M., Toyota, K., Fukuda, 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., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.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., and Pople, J.A., Gaussian 03, Revision A.1, Gaussian Inc., Pittsburgh PA, USA, 2003.
Becke, A.D., J. Chem. Phys., 1993, vol. 98, p. 5648. doi 10.1063/1.464913
Lee, C., Yang, W., and Parr, R.G., Phys. Rev. (B), 1988, vol. 37, p. 785. doi 10.1103/PhysRevB.37.785
Barrow, M.J., Ebsworth, E.A.V., and Harding, M.M., Acta Crystallogr. (B), 1979, vol. 35, p. 2093. doi 10.1107/S0567740879008529
Steinfink, H., Post, B., and Fankuchen, I., Acta Crystallogr., 1955, vol. 8, p. 420. doi 10.1107/S0365110X55001333
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Original Russian Text © T.N. Danilenko, M.M. Tatevosyan, V.G. Vlasenko, 2017, published in Zhurnal Obshchei Khimii, 2017, Vol. 87, No. 5, pp. 730–736.
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Danilenko, T.N., Tatevosyan, M.M. & Vlasenko, V.G. X-ray emission spectroscopy and theoretical study of the electronic structure of hexamethyldisiloxane and octamethylcyclotetrasiloxane. Russ J Gen Chem 87, 923–928 (2017). https://doi.org/10.1134/S107036321705005X
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DOI: https://doi.org/10.1134/S107036321705005X