| Title | A GRADIENT-CORRECTED HYBRID HF–DFT STUDY OF STRUCTURE AND VIBRATIONAL SPECTROSCOPIC PROPERTIES OF THE DICHLORODIOXOCHROMIUM(VI) COMPLEX WITH 1,10-PHENANTHROLINE |
| Author/s | Ljupčo Pejov, Mira Trpkovska, Bojan Šoptrajanov |
| Citation | Lj. Pejov, M. Trpkovska and B. Šoptrajanov, "A GRADIENT-CORRECTED HYBRID HF–DFT STUDY OF STRUCTURE AND VIBRATIONAL SPECTROSCOPIC PROPERTIES OF THE DICHLORODIOXOCHROMIUM(VI) COMPLEX WITH 1,10-PHENANTHROLINE", Contributions, Sec. Math. Tech. Sci., MASA, ISSN 0351–3246, Vol. 27-28, no.1-2, (2006-2007), pp.7-16. |
| Abstract | In order to get a more exact basis for the band assignments in the case of dichlorodioxochromium(VI) complex with 1,10-phenanthroline (especially regarding the order of appearance of the antisymmetric and symmetric CrO2 stretching bands) a quantum chemical study of this system was carried out. Two levels of theory were employed – the HF/6-31++G(d,p) and the density-functional-theory-based (DFT) method B3–LYP/6- 31++G(d,p). Full geometry optimizations of the title complex were carried out, employing Schlegel's gradient optimization algorithm. Harmonic vibrational analyses of the stationary points located on both potential energy hypersurfaces were subsequently carried out in order to test their character and to compute the harmonic vibrational frequencies of the complex. Predictions of the ab initio and DFT quantum chemical approaches regarding the order of appearance of the antisymmetric and symmetric CrO2 stretching bands in the case of the studied complex were compared to the cases of analogous 2,2'-bipyridine and 2,2'-biquinoline complexes containing the CrO2 group, which were previously studied by us [1–6]. |
| Keywords | vibrational spectra; hybrid HF-DFT methodology; dichlorodioxochromium(VI) complex; 1,10-phenanthroline; CrO2 stretching vibrations |
