Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study

Journal of Molecular Structure

Volumn 938, Issue 1-3, 2009, Pages 76-81

  Tayyari, Sayyed Faramarz ^a   Bakhshi, Tayyebeh ^a   Mahdizadeh, Sayyed Jalil ^a   Mehrani, Sepideh ^b   Sammelson, Robert Erik ^c  

^a FERDOWSI UNIVERSITY OF MASHHAD   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c BALL STATE UNIVERSITY   (United States)

Author keywords

DFT calculations; Fourier transform IR and Raman spectra; Magnesium acetylacetonate; Scaling factor

Indexed keywords

ACETYLACETONATES; DFT CALCULATION; DFT CALCULATIONS; IR AND RAMAN SPECTRA; SCALING FACTORS;

BERYLLIUM; CHEMICAL BONDS; ELECTRON DIFFRACTION; MAGNESIUM; OXYGEN; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 70449651678     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.09.006     Document Type: Article

References (29)

1. Haba O., Hayakawa T., Ueda M., Kawaguchi H., and Kawazoe T. React. Funct. Polym. 37 (1968) 163
2. Murray H.H. Appl. Clay Sci. 17 (2000) 207
3. Guzman J., and Gates B.C. Angew. Chem. Int. Ed. 42 (2003) 690
4. Vreshch V.D., Lysenko A.B., Chernega A.N., Sieler J., and Domasevitch K.V. Polyhedron 24 (2005) 917
5. Silvennoinen R.J., Jylhä O.J.T., Lindblad M., Sainio J.P., Puurunen R.L., and Krause A.O.I. Appl. Surf. Sci. 253 (2007) 4103
6. Maruyama T., and Arai S. Appl. Phys. Lett. 60 (1992) 322
7. Fujii E., Tomozawa A., Torii H., Takayama R., Nagaki M., and Narusawa T. Thin Solid Films 352 (1999) 85
8. Amirthaligam V., Padmanabhan V.M., and Shankar J. Acta Crystallogr. 13 (1960) 201
9. Zakharov A.V., Dakkouri M., Krasnov A.V., Girichev G.V., and Zaitzeva I.G. J. Mol. Struct. 701 (2004) 1
10. H.G. Brittain, Ph.D. Thesis, City University of New York, 1974.
11. Junge H., and Musso H. Spectrochim. Acta 24A (1968) 1219
12. Fernelius W.C., and Bryant B.E. Inorg. Synth. 5 (1957) 105
13. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, 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, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M. C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.03, Gaussian, Inc., Wallingford CT, 2004.
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Gill P.M.W. Mol. Phys. 89 (1996) 433
16. Adamo C., and Barone V. J. Chem. Phys. 108 (1998) 664
17. Becke A.D. Phys. Rev. A 38 (1988) 3098
18. Perdew J.P., Burke K., and Wang Y. Phys. Rev. B 54 (1996) 16533
19. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
20. GaussView 3.0, Gaussian Inc., Carnegie Office Park, Pittsburgh, PA 15106, USA.
21. Tayyari S.F., Bakhshi T., Ebrahimi M., and Sammelson R.E. Spectrochim. Acta 73A (2009) 342
22. Tayyari S.F., and Milani-Nejad F. Spectrochim. Acta 56A (2000) 2679
23. Tayyari S.F., Sammelson R.E., Tayyari F., Rahemi H., and Ebrahimi M. J. Mol. Struct. 920 (2009) 301
24. Tayyari S.F., Moosavi-Tekyeh Z., Soltanpour M., Berenji A., and Sammelson R.E. J. Mol. Struct. 892 (2008) 32
25. Sammelson R.E., Najafi A., Azizkhani M., Lorestani F., and Tayyari S.F. J. Mol. Struct. 892 (2008) 32
26. Tayyari* S.F., Raissi H., and Ahmadabadi Z. Spectrochim. Acta 58A (2002) 2669
27. Fackler Jr. J.P., Mittleman M.L., Weigold H., and Barroe M. J. Phys. Chem. 72 (1968) 4631
28. Diaz-Acosta I., Baker J., Cordes W., and Pulay P. J. Phys. Chem. A 105 (2001) 238
29. Starý J., and Liljenzin J.O. Pure Appl. Chem. 54 (1982) 2557