Raman Spectroscopy and DFT Modeling of Au(I) Xanthates
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Two Au(I) xanthates, Au2(S2COEt)2 and Au2(S2COiPr)2, were synthesized and the crystal structure of the former was determined by single-crystal X-ray crystallography. This structure is compared to the published structure of Au2(S2COiPr)2 and of the closely-related dithiocarbamate Au2(S2CNEt2)2. Raman spectra at variable temperature for both Au(I) xanthates and at variable pressure for Au2(S2COEt)2 are presented. Raman spectra of Au2(S2COEt)2 at variable temperature or pressure show no evidence of any phase transitions, in agreement with the unit cell parameters measured in the 100–260 K temperature range. Gas-phase DFT calculations for both Au(I) xanthates and for one Au(I) dithiocarbamate Au2(S2CNEt2)2 were performed in order to assign experimental Raman peaks.
Keywordsd10 coordination polymers Au(I) xanthates Raman spectroscopy DFT calculations
Research grants and fellowships (to N. B.-D. and P. K. C.) from the Natural Sciences and Engineering Research Council (Canada) are gratefully acknowledged.
- 11.Gaussian 09, Revision E.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.J.A. Montgomery, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, (Gaussian, Inc., Wallingford CT, 2013). http://gaussian.com/g09citation/