title: Density functional theory study of the Fourier transform infrared and Raman spectra of Cu(II) bis-acetylacetone.
abstract: Fourier transform infrared and Fourier transform Raman spectra of Cu(II) bis-acetylacetone have been obtained. The geometry, frequency and intensity of the vibrational bands of this compound and its 1,5-(13)C(2), 3-(13)C, 1,3,5-(13)C(3), 2,4-(13)C(2), (18)O(2) and 2,4-(13)C(2)-(18)O(2) derivatives were obtained by the density functional theory (DFT) with the B3LYP functional and using the 6-31G(*) and 3-21G(*) basis sets. The calculated frequencies are compared with the solid infrared and Raman spectra. All the measured infrared and Raman bands were interpreted in terms of the calculated vibrational modes. The percentage of deviation of the bond lengths and bond angles gives a good picture of the normal modes, and serves as a basis for the assignment of the wavenumbers. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated geometrical parameters show slight differences compared with the experimental results. These differences can be explained by the different physical state of Cu(II) bis-acetylacetone. The DFT-B3LYP calculations assumed a free molecule in the gas phase. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes.
authors.affiliation: Chemistry Department, Birjand University, Birjand, Iran. hraeisi@birjand.ac.ir
authors.forename: Haidar
authors.initials: H
authors.lastname: Raissi
authors.forename: Alireza
authors.initials: A
authors.lastname: Nowroozi
authors.forename: Farzaneh
authors.initials: F
authors.lastname: Farzad
authors.forename: Mohammad Saeid Hosseini
authors.initials: MS
authors.lastname: Bojd
mesh_terms: D000096:Acetone / Q000031:analogs & derivatives* / Q000737:chemistry; D003300:Copper / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods; D014732:Vibration
chemical_list: D009942:Organometallic Compounds; C510109:bis(acetylacetone)copper(II); D000096:Acetone; D003300:Copper