Fenilglioksim Molekülünün Titreşimlerinin Analizi

Yıl 2010, Cilt: 2 Sayı: 36, 65 - 74, 01.06.2010

Zahide Tosun

Öz

Bu çalışmada fenilglioksim molekülünün deneysel olarak ölçülen titreşim frekansları ile teorik olarak hesaplanmış titreşim frekanslarının uyumu incelenmiştir. Fenilglioksim molekülününgeometrioptimizasyonu ve titreşim frekansı hesaplamaları ab initio metotları kullanılarak yapılmıştır. Teorik hesaplamalarda DFT-B3LYP metoduyla 6-311++G(d,p) ve 6-31 G(d) baz setleri, HF metoduyla 6-31 G(d) baz seti kullanılmıştır. DFT-B3LYP metoduyla kullanılan 6-311++G(d,p) baz setinin fenilglioksim molekülünün titreşim frekansı hesabında en iyi performansı sergilediği bulunmuştur.

Anahtar Kelimeler

Titreşim Spektroskopisi, Frekans hesaplamaları, ab initio metotları

Vibrational Analysis of Phenylglyoxime Molecule

Öz

In this study, the agreement between the experimental and the calculated vibrational frequencies of phenilglyoxime molecule was investigated. The geometrical optimization and vibrational frequency calculations of this molecule were carried out by using ab initio methods. 6-31G(d) and 6-311++G(d,p) basis sets were used with DFTB3LYP method and 6-31 G(d) basis set was used with HF method for theoretical calculations. It was found that DFT-B3LYP method with 6-311++G(d,p) basis set is the most succesfull procedure for vibrational frequency calculations of phenilglyoxime molecule

Anahtar Kelimeler

Vibrational spectroscopy, Frequency calculations, ab initio methods

Kaynakça

• [1] Pulay, P., Fogarasi, G., Zhou, X., Taylor, P.W., Ab initio prediction of vibrational spectra: A database approach , Vib. Spectrosc, 1, 159-165 (1990)
• [2] Zhou X., Pulay P., Hargitai R., Stirling A., Mink J., Complete assignment of vibrational spectra of 1,5-cyclooctadiene- a theoretical and experimental infrared and Raman study, Spectrochim. Acta, Part A, 49, 257-270 (1993)
• [3] Dimitrova, Y., Tsenov, J.A., Ab initio and DFT studies of the structure, stability and vibrational spectrum of the hydrogen-bonded (CH3)2O…HONO2 complex, J. Mol. Struct. (Theochem), 683, 65- 70 (2004)
• [4] Dimitrova, Y., Theoretical study of the structures, stability and vibrational spectra of the nitrous acid complexes with CH4, Spectrochim. Acta Part A, 60, 2163-2170 (2004)
• [5] Kalincsak, F., Pongor, G., An experimental and theoretical study of vibrational spectra of picolinamide, nicotinamide, and isonicotinamide, Spectrochim. Acta Part A, 58, 99- 1011 (2002)
• [6] Ozel, A.E., Akyuz, S., Vibrational Assignment,ab-initio Calculation and Normal Coordinate Analysis of 2,2’-Biquinoline, J. Struct. Chem., 46, 1077-1081 (2005)
• [7] Krishnakumar, V., Surumbarkuzhali, N., Analysis of structure and vibrational spectra of 2,5- dihydroxybenzoicacid based on density functional theory calculations, J. Raman Spectrosc., 41, 473-478 (2009)
• [8] Kuznetsov, M. L., Dement'ev, A. I., Nazarov, A. A. Theoretical analysis of the vibrational spectra and the nature of the coordination bond of platinum nitrile complexes, Russ J Inorg Chem, 50, 731-739 (2005)
• [9] Singh, R.B., Garg, B.S., Singh, R.P., Oximes as Spectrophotometric Reagents-A Review, Tetrahedron, 26, 425-44 (1979)
• [10] Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., 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, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., Pople, J.A., Gaussian 03, Revision E.01. Gaussian, Inc., Pittsburgh, PA.(2003)
• [11] Ystenes, M., Scaled quantum mechanical (SQM) vibrational analysis of monomeric silicon dioxide and its dimer 2,4-dioxo cyclodisiloxane Si2O4, Spectrochim. Acta, Part, 50, 219-224 (1994)
• [12] Flament, J. P., Rougeau, N., Tadjeddine, M., Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison, Chem. Phys., 167, 53-60 (1992)
• [13] Ozel, A.E., Kecel, S. Akyuz, S., Vibrational analysis and quantum chemical calculations of 2,2′- bipyridine Zinc(II) halide complexes, J. Mol. Struct., 834-836 ,548-554 (2007)
• [14] Scott A.P., Radom, L., Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors, J. Phys. Chem., 100 , 16502– 16513 (1996)
• [15] Akalın, E., Yılmaz, A, Akyüz, S., Vibrational Analysis of Isonicotinamide, J. Mol. Struct., 744-747, 881-886 (2005)