Research Article
Year 2011,
Issue: 025, 35 - 40, 15.08.2011
Abstract
[PtX4]2- (X = Cl ve Br) iyonlarının normal mod
frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum
kimyasal teknikler ile teorik olarak incelenmektedir. Tüm normal modlar [PtX4]2-
iyonunun D4h nokta grubu kullanılarak başarılı bir şekilde
işaretlenmektedir. Hesaplamalar Lanl2dz baz seti kullanılarak B3LYP yoğunluk
fonksiyonel metoduyla gerçekleştirilmiştir. İnfrared şiddetleri ile Raman
aktiviteleri de hesaplanmaktadır. Teorik sonuçlar mevcut deneysel değerler ile
başarılı bir şekilde karşılaştırılmaktadır.
References
- [1] K. Nakamoto, ‘‘Infrared and Raman spectra of inorganic and coordination compounds’’, Wiley, New York, pp. 141-145, (1986).
- [2] R.C. Jones, B.W. Skelton, V.A. Tolhurst, A.H. White, A.J. Wilson, A.J. Canty, ‘‘Synthesis and solid state structural characterization of Pt(II,IV) bromide complexes containing bidentate organothiomethylpyridine heteroleptic ligands’’, Polyhedron 26: 708, (2007).
- [3] K. Sakai, Y. Tomita, T. Ue, K. Goshima, M. Ohminato, T. Tsubomura, K. Matsumoto, K. Ohmura, K. Kawakami, ‘‘Syntheses, antitumor activity, and molecular mechanics studies of cis-PtCl2(pzH)2 (pzH_pyrazole) and related complexes. Crystal structure of a novel Magnus-type double-salt [Pt(pzH)4][PtCl4][cis-PtCl2(pzH)2]2 involving two perpendicularly aligned 1D chains’’, Inorg. Chimica Acta 297: 64, (2000).
- [4] J.S. Casas, A. Castineiras, Y. Parajo, A. Sanchez, A.S. Gonzalez, J. Sordo, ‘‘Synthesis and cytotoxicity of new Pt(IV) complexes of 2,20-biimidazole and derivatives’’, Polyhedron 24: 1196, (2005).
- [5] C.E. Check, T.O. Faust, J.M. Bailey, B.J. Wright, T.M. Gilbert, L.S. Sunderlin, ‘‘Addition of polarization and diffuse functions to the Lanl2dz basis set for P-block elements’’, Journal of Physical Chemistry A, 105: 8111, (2001).
- [6] I. Bytheway, M.W. Wong, ‘‘The prediction of vibrational frequencies of inorganic molecules using density functional theory’’, Chem. Phys. Lett. 282: 219, (1998).
- [7] C. Parlak, “Theoretical and experimental vibrational spectroscopic study of 4-(1-Pyrrolidinyl)piperidine”, J. Mol. Struct. 966: 1, (2010).
- [8] Ö. Alver, C. Parlak, ‘‘DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenyl-boronic acid’’, Vibrational Spectroscopy, 54: 1, (2010).
- [9] P.J. Hay and W.R. Wadt, ‘‘Ab initio effective core potentials for molecular calculations, Potentials for K to Au including the outermost core orbitals’’, J. Chem. Phys. 82: 299, (1985).
- [10] 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. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, 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, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, ‘‘Gaussian 09 Revision A.01’’, (2009).
- [11] R.D. Dennington, T. A. Keith, J. M. Millam, ‘‘GaussView 5.0.8’’, Gaussian Inc., (2008).
Year 2011,
Issue: 025, 35 - 40, 15.08.2011
Abstract
The normal mode frequencies and corresponding
vibrational assignments of [PtX4]2- (X = Cl and Br) ions have
been theoretically examined by means of standard quantum chemical techniques.
All normal modes are successfully assigned utilizing the D4h
symmetry of [PtX4]2-. Calculations have been performed at
the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz
basis set. Infrared intensity and Raman activities are also calculated and
reported. Theoretical results are successfully compared to available
experimental data.
References
- [1] K. Nakamoto, ‘‘Infrared and Raman spectra of inorganic and coordination compounds’’, Wiley, New York, pp. 141-145, (1986).
- [2] R.C. Jones, B.W. Skelton, V.A. Tolhurst, A.H. White, A.J. Wilson, A.J. Canty, ‘‘Synthesis and solid state structural characterization of Pt(II,IV) bromide complexes containing bidentate organothiomethylpyridine heteroleptic ligands’’, Polyhedron 26: 708, (2007).
- [3] K. Sakai, Y. Tomita, T. Ue, K. Goshima, M. Ohminato, T. Tsubomura, K. Matsumoto, K. Ohmura, K. Kawakami, ‘‘Syntheses, antitumor activity, and molecular mechanics studies of cis-PtCl2(pzH)2 (pzH_pyrazole) and related complexes. Crystal structure of a novel Magnus-type double-salt [Pt(pzH)4][PtCl4][cis-PtCl2(pzH)2]2 involving two perpendicularly aligned 1D chains’’, Inorg. Chimica Acta 297: 64, (2000).
- [4] J.S. Casas, A. Castineiras, Y. Parajo, A. Sanchez, A.S. Gonzalez, J. Sordo, ‘‘Synthesis and cytotoxicity of new Pt(IV) complexes of 2,20-biimidazole and derivatives’’, Polyhedron 24: 1196, (2005).
- [5] C.E. Check, T.O. Faust, J.M. Bailey, B.J. Wright, T.M. Gilbert, L.S. Sunderlin, ‘‘Addition of polarization and diffuse functions to the Lanl2dz basis set for P-block elements’’, Journal of Physical Chemistry A, 105: 8111, (2001).
- [6] I. Bytheway, M.W. Wong, ‘‘The prediction of vibrational frequencies of inorganic molecules using density functional theory’’, Chem. Phys. Lett. 282: 219, (1998).
- [7] C. Parlak, “Theoretical and experimental vibrational spectroscopic study of 4-(1-Pyrrolidinyl)piperidine”, J. Mol. Struct. 966: 1, (2010).
- [8] Ö. Alver, C. Parlak, ‘‘DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenyl-boronic acid’’, Vibrational Spectroscopy, 54: 1, (2010).
- [9] P.J. Hay and W.R. Wadt, ‘‘Ab initio effective core potentials for molecular calculations, Potentials for K to Au including the outermost core orbitals’’, J. Chem. Phys. 82: 299, (1985).
- [10] 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. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, 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, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, ‘‘Gaussian 09 Revision A.01’’, (2009).
- [11] R.D. Dennington, T. A. Keith, J. M. Millam, ‘‘GaussView 5.0.8’’, Gaussian Inc., (2008).
There are 11 citations in total.
Details
| Primary Language | English |
|---|---|
| Subjects | Engineering |
| Journal Section | Articles |
| Authors | |
| Publication Date | August 15, 2011 |
| Published in Issue | Year 2011 Issue: 025 |
HAZİRAN 2020'den itibaren Journal of Scientific Reports-A adı altında ingilizce olarak yayın hayatına devam edecektir.