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[PtX4]2- (X = Cl ve Br) İYONLARININ TİTREŞİM FREKANSLARININ TEORİK OLARAK İNCELENMESİ

Yıl 2011, Sayı: 025, 35 - 40, 15.08.2011

Funda Altınkaynak Mehmet Fatih Kaya Gürkan Keşan Cemal Parlak

Öz

[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. 

Anahtar Kelimeler

Titreşim işaretlemesi Normal mod frekansı B3LYP Lanl2dz

Kaynakça

  • [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).

THEORETICAL INVESTIGATION OF VIBRATIONAL FREQUENCIES OF [PtX4]2- (X = Cl and Br) IONS

Yıl 2011, Sayı: 025, 35 - 40, 15.08.2011

Funda Altınkaynak Mehmet Fatih Kaya Gürkan Keşan Cemal Parlak

Öz

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.

Anahtar Kelimeler

Vibrational assignment Normal mode frequency B3LYP Lanl2dz

Kaynakça

  • [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).
Toplam 11 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Mühendislik
Bölüm Makaleler
Yazarlar

Funda Altınkaynak Bu kişi benim

Mehmet Fatih Kaya Bu kişi benim

Gürkan Keşan Bu kişi benim

Cemal Parlak Bu kişi benim

Yayımlanma Tarihi 15 Ağustos 2011
Yayımlandığı Sayı Yıl 2011 Sayı: 025

Kaynak Göster

APA Altınkaynak, F., Kaya, M. F., Keşan, G., Parlak, C. (2011). THEORETICAL INVESTIGATION OF VIBRATIONAL FREQUENCIES OF [PtX4]2- (X = Cl and Br) IONS. Journal of Science and Technology of Dumlupınar University(025), 35-40.
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