A GRADIENT-CORRECTED HYBRID HF–DFT STUDY OF STRUCTURE AND VIBRATIONAL SPECTROSCOPIC PROPERTIES OF THE DICHLORODIOXOCHROMIUM(VI) COMPLEX WITH 1,10-PHENANTHROLINE

Ljupčo Pejov, Mira Trpkovska, Bojan Šoptrajanov

Abstract


A b s t r a c t: 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

References


B. Šoptrajanov and M. Trpkovska, J. Mol. Struct., 267 (1992) 185.

M. Trpkovska and B. Šoptrajanov, Croat. Chem. Acta, 65 (1992) 179.

B. Šoptrajanov, M. Trpkovska, M. Grätzel and J. Pop-Jordanov in: H.J. Mathieu, B. Reihl and D. Briggs (Eds.), ECASIA ’95 Proceedings, Wiley, Chichester, 1996, p. 591.

M. Trpkovska, M.Sc. Thesis, Faculty of Chemistry, "Kiril i Metodij" University, Skopje, 1980.

B. Šoptrajanov, M. Trpkovska and Lj. Pejov, Croat. Chem. Acta, 72 (1999) 663.

M. M. Campos–Vallette, R. E. Clavijo, F. Mendizabla, W. Zamudio, R. Baraona and G. Diaz, Vibr. Spectrosc., 12 (1996) 37.

M. Reiher, G. Brehm and S. Schneider, J. Phys. Chem. A, 108 (2004) 734.

C. G. Hull and M. H. B. Stiddard, J. Chem. Soc., (A) (1966) 1633.

M. Reiher, G. Brehm and S. Schneider, J. Phys. Chem. A, 108 (2004) 734.

A. D. Becke, Phys. Rev. A, 38 (1988) 3098.

C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 37 (1988) 785.

H. B. Schlegel, J. Comp. Chem., 3 (1982) 214.

W. Koh and L. J. Sham, Phys. Rev. A, 140 (1965) 1133.

Gaussian 98 (Revision A.11), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.

Lj. Pejov, M. Ristova and B. Šoptrajanov, J. Mol. Struct., 555 (2000) 341.

Lj. Pejov, M. Ristova, Z. Zdravkovski and B. Šoptrajanov, J. Mol. Struct., 524 (2000) 179.




DOI: http://dx.doi.org/10.20903/csnmbs.masa.2006.27.1-2.9

Refbacks

  • There are currently no refbacks.


Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.



Contact details

Bul. Krste Misirkov br.2
1000 Skopje, Republic of Macedonia
Tel. ++389 2 3235-400
cell:++389 71 385-106
mail: manu@manu.edu.mk
About the journal

CSNMBS is a part of the MASA Contribution series. Published by the Section Natural, Mathematical and Biotechnical Sciences.
About this site

Maintained by the Researh center for Materials and Enviroment - MANU/MASA.
Site (including the theme) set, adapted by MASA - CSIT.