@article {2281,
	title = {Structure and vibrational assignment of the enol form of 1-chloro-1,1 difluoro-pentane-2,4-dione},
	journal = {J. Mol. Struct.},
	volume = {878},
	number = {1-3},
	year = {2008},
	note = {ISI Document Delivery No.: 300CGTimes Cited: 0Cited Reference Count: 42Tayyari, Sayyed Faramarz Najafi, Atefeh Afzali, Raheleh Emamian, Saeedreza Wang, Yan Alexander},
	month = {Apr},
	pages = {10-21},
	type = {Article},
	abstract = {<p>Molecular structure of 1-chloro-1,1-difluoro-pentane-2,4-dione (monochlorodifluoro-acetylacetone, CDFAA) has been investigated by means of ab initio and Density Functional Theory (DFT) calculations and the results were compared with those of 1,1,1-trifluoropentane-2,4-dione (trifluoro-acetylacetone, TFAA). The harmonic vibrational frequencies of the two most stable cis-enol forms were calculated at the 133LYP level of theory using 6-3 1 G** and 6-311 ++G** basis sets. We also calculated the anharmonic frequencies at the B3LYP/6-31G** level of theory for these two stable cis-enol isomers. The calculated frequencies and the Raman and IR intensities were compared with the experimental results. The energy difference between the two stable cis-enol forms, calculated at the MP2/6-31G** level, is only 3.42 U/mol. The observed vibrational frequencies and intensities in the gas phase are in excellent agreement with the corresponding values calculated for the two most stable conformers. However, the observed IR and Raman frequencies also indicate coexisting of both tautomers in the liquid phase and in solution. According to the theoretical calculations, at the B3LYP/6-31 1++G** level, the hydrogen bond strength for the most stable conformer is 54.45 U/mol, about 2.4 kJ/mol less than that of the corresponding conformer of TFAA. These results are in agreement with the obtained experimental data. (C) 2007 Elsevier B.V. All rights reserved.</p>},
	keywords = {1-chloro-1, 1-difluoro-pentane-2, 4-dione, AB-INITIO, anharmonicity, BETA-DIKETONES, density, ELECTRON-DIFFRACTION, ENERGY, EQUILIBRIUM, functional theory, HEXAFLUORO-ACETYLACETONE, intramolecular hydrogen bond, MALONALDEHYDE, MOLECULAR-STRUCTURE, TAUTOMERISM, vibrational spectra},
	isbn = {0022-2860},
	url = {<Go to ISI>://000255801300002},
	author = {S. F. Tayyari* and Najafi, A. and Afzali, R. and Emamian, S. and Wang, Y. A.}
}
@article {3610,
	title = {Synthesis and spectroscopic characterization of bis(trifluorophosphinyl)-gold(I) undecafluorodiantimonate(V) [Au(PF3)(2)][Sb2F11]},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {11},
	year = {1996},
	note = {ISI Document Delivery No.: WC124Times Cited: 3Cited Reference Count: 20},
	month = {Nov},
	pages = {2392-2394},
	type = {Article},
	abstract = {The synthesis of [Au(PF3)(2)][Sb2F11], the first trample of a linear, thermally stable metal bis(trifluorophosphine) complex is achieved by CO substitution of [Au(CO)(2)][Sb2F11] by PF3. The [A(PF3)(2)](+) cation can also be generated by reductive phosphorylation by an excess of PF3 in fluorosulfuric acid. Spectroscopic characterization involves F-19 and P-31 NMR in HSO3F and SO2 solution including spectral simulation by the WIN-DAISY method and FT-IR and Raman spectra. Spectroscopic evidence suggests that the metal-ligand bond involves predominantly sigma-bonding with drastically reduced pi-back-donation.},
	keywords = {CHEMISTRY, F-19 NMR, gold(I) complex, gold(I) PF3 complex, linear, P-31 NMR, SPECTRA, vibrational spectra},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996WC12400054},
	author = {Bley, B. and Bodenbinder, M. and Balzer, G. and Willner, H. and Hagele, G. and Mistry, F. and Aubke, F.}
}
