TETRAKLOROPALADYUM (II) İYONUNUN TİTREŞİM FREKANSLARININ TEORİK OLARAK İNCELENMESİ

Tetrakloropaladyum (II) iyonunun ([Pd(Cl)4] 2-) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik ile teorik olarak incelenmektedir. Tüm normal modlar [Pd(Cl)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(Cl)4, DFT, Titreşim işaretlemesi, Normal mod frekansı, Lanl2dz

THEORETICAL INVESTIGATION OF VIBRATIONAL FREQUENCIES OF TETRACHLOROPALLADATE (II) ION

he normal mode frequencies and corresponding vibrational assignments of tetrachloropalladate (II) ion ([Pd(Cl)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(Cl)4] 2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensity and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data.

Keywords:

[Pd(Cl)4, DFT, Vibrational assignment, Normal mode frequency, Lanl2dz,

PDF

___

ALVER Ö, PARLAK C, ŞENYEL M, 2009. Theoretical and experimental vibrational spectroscopic study of 3-piperidino-propylamine, Journal of Molecular Structure, 923(1-3), 120-126.
CHECK CE, FAUST TO, BAILEY JM, WRIGHT BJ, GILBERT TM, SUNDERLINLS, 2001. Addition of polarization and diffuse functions to the Lanl2dz basis set for P-block elements, Journal of Physical Chemistry A, 105, 8111-8116.
FRISCH A, NIELSEN AB, HOLDER AJ, 2000. Gaussview users manual, Gaussian Inc., Pittsburgh.
FRISCH MJ, TRUCKS GW, SCHLEGEL HB, SCUSERIA GE, ROBB MA, CHEESEMAN JR, MONTGOMERY JA, VREVEN JRT, KUDIN KN, BURANT JC, MILLAM JM, IYENGAR SS, TOMASI J, BARONE V, MENNUCCI B, COSSI M, SCALMANI G, REGA N, PETERSSON GA, NAKATSUJI H, HADA M, EHARA M, TOYOTA K, FUKUDA R, HASEGAWA J, ISHIDA M, NAKAJIMA T, HONDA Y, KITAO O, NAKAI H, KLENE M, LI X, KNOX JE, HRATCHIAN HP, CROSS JB, ADAMO C, JARAMILLO J, GOMPERTS R, STRATMANN RE, YAZYEV O, AUSTIN AJ, CAMMI R, POMELLI C, OCHTERSKI JW, AYALA PY, MOROKUMA K, VOTH GA, SALVADOR P, DANNENBERG JJ, ZAKRZEWSKI VG, DAPPRICH S, DANIELS AD, STRAIN MC, FARKAS O, MALICK DK, RABUCK AD, RAGHAVACHARI K, FORESMAN JB, ORTIZ JV, CUI Q, BABOUL AG, CLIFFORD S, CIOSLOWSKI J, STEFANOV BB, LIU G, LIASHENKO A, PISKORZ P, KOMAROMI I, MARTIN RL, FOX DJ, KEITH T, AL-LAHAM MA, PENG CY, NANAYAKKARA A, CHALLACOMBE M, GILL PMW, JOHNSON B, CHEN W, WONG MW, GONZALEZ C, POPLE
JA, 2003. Gaussian 03 Revision C.02, Gaussian Inc., Pittsburgh.
FORESMAN JB, FRISCH A, 1996. Exploring chemistry with electronic structure method: A guide to using Gaussian. Gaussian Inc., Pittsburgh.
HAY PJ, WADT WR, 1985. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg, Journal of Chemical Physics, 82, 270-284.
IVANOVA BB, ARNAUDOV MG, FIGGE HM, 2005. Molecular spectral analysis and crystal structure of the 4-aminopyridinium tetrachloropalladate(II) copmlex salt,Polyhedron, 24, 1624-1630.
NAKAMOTO K, 1986. Infrared and Raman spectra of inorganic and coordination compounds, Wiley, New York, pp. 141-145.