Öz
Tetrabromopaladyum (II) iyonunun ([Pd(Br)4] 2- ) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tümnormal modlar [Pd(Br)4]2- iyonunun D4h nokta grubu kullanılarak başarılı bir şekilde işaretlenmiştir. Hesaplama Lanl2dz baz seti kullanılarak B3LYP (Becke-3-Lee-Yang-Parr) yoğunluk fonksiyonel metoduyla gerçekleştirilmiş ve infrared intensiteleri ile Raman aktiviteleri de hesaplanmıştır. Teorik sonuçlar mevcut deneysel değerler ile başarılı bir şekilde karşılaştırılmaktadır.
Anahtar Kelimeler
[Pd(Br)4 DFT titreşim işaretlemesi normal mod frekansı Lanl2dz
Kaynakça
- Nakamoto K., 1986. Infrared and Raman spectra of inorganic and coordination compounds, Wiley, New York, pp. 141-145.
- Salas J.M., Colacio E., Moreno M.N., Ruiz J., Debaerdemaeker T., Via J., Arriortua M.I., 1989. Synthesis, spectroscopic studies, and crystal structure of theophyllinium tetrabromopalladate (II), Journal of Chemical Crystallography, 19 (4): 755-763.
- Loo B.H., Lee Y.G., Emerson M.T., 1994. Anodically grown electrochromic films of chloro- and bromo-palladates (II) and (IV), and chloro- and bromo-aurates (III) of rubidium: a Raman microprobe study, Applied Surface Science, 74 (2): 191-195.
- Check C.E., Faust T.O., Bailey J.M., Wright B.J., Gilbert T.M., Sunderlin L.S., 2001. Addition of polarization and diffuse functions to the Lanl2dz basis set for P-block elements, Journal of Physical Chemistry A, 105 (34): 8111-8116.
- Parlak C., 2010. Theoretical and experimental vibrational spectroscopic study of 4- (1-Pyrrolidinyl)piperidine, Journal of Molecular Structure, 966 (1-3): 1-7.
- Hay P.J., Wadt W.R., 1985. Ab initio effective core potentials for molecular calculations, Potentials for the transition metal atoms Sc to Hg, Journal of Chemical Physics, 82 (1): 270-284.
- Frisch A., Nielsen A.B., Holder A.J., 2000. Gaussview Users Manual, Gaussian Inc., Pittsburgh.
- Metin Bilge e-mail:metin.bilge@ege.edu.tr
Öz
The normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II) ion ([Pd(Br)4]2-) have been theoretically examined by means of standard quantum
chemical technique. All normal modes have been successfully assigned utilizing the D4h symmetry of[Pd(Br)4]2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensities and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data.
Anahtar Kelimeler
[Pd(Br)4 DFT vibrational assignment normal mode frequency Lanl2dz
Kaynakça
- Nakamoto K., 1986. Infrared and Raman spectra of inorganic and coordination compounds, Wiley, New York, pp. 141-145.
- Salas J.M., Colacio E., Moreno M.N., Ruiz J., Debaerdemaeker T., Via J., Arriortua M.I., 1989. Synthesis, spectroscopic studies, and crystal structure of theophyllinium tetrabromopalladate (II), Journal of Chemical Crystallography, 19 (4): 755-763.
- Loo B.H., Lee Y.G., Emerson M.T., 1994. Anodically grown electrochromic films of chloro- and bromo-palladates (II) and (IV), and chloro- and bromo-aurates (III) of rubidium: a Raman microprobe study, Applied Surface Science, 74 (2): 191-195.
- Check C.E., Faust T.O., Bailey J.M., Wright B.J., Gilbert T.M., Sunderlin L.S., 2001. Addition of polarization and diffuse functions to the Lanl2dz basis set for P-block elements, Journal of Physical Chemistry A, 105 (34): 8111-8116.
- Parlak C., 2010. Theoretical and experimental vibrational spectroscopic study of 4- (1-Pyrrolidinyl)piperidine, Journal of Molecular Structure, 966 (1-3): 1-7.
- Hay P.J., Wadt W.R., 1985. Ab initio effective core potentials for molecular calculations, Potentials for the transition metal atoms Sc to Hg, Journal of Chemical Physics, 82 (1): 270-284.
- Frisch A., Nielsen A.B., Holder A.J., 2000. Gaussview Users Manual, Gaussian Inc., Pittsburgh.
- Metin Bilge e-mail:metin.bilge@ege.edu.tr
Ayrıntılar
| Birincil Dil | İngilizce |
|---|---|
| Konular | Kimya Mühendisliği |
| Bölüm | Makaleler |
| Yazarlar | |
| Yayımlanma Tarihi | 11 Kasım 2010 |
| Yayımlandığı Sayı | Yıl 2010 Cilt: 5 Sayı: 2 |
