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In neat (no solvent) Irradiation (UV/VIS) (1)H-, (13)C-NMR and IR spectroscopy ©2008 ,License:ICP NO. After 2 hr of anesthesia, the surviving mice recovered quickly on average in 4 min. NMR analysis and frontier molecular orbitals (FMOs) were also investigated by DFT.Thermal expansion 23. The formation of hydrogen bonds was explained using natural bond orbital (NBO) analysis and spectroscopic analysis. The vibrational spectra were recorded in solid phase IR and Raman spectra were compared based on the results of the theoretical calculations. Potential energy distribution was calculated with the 6-31G(d,p) basis set. All conformers were also optimized by using the density functional theory (DFT/B3LYP) method with the 6-31G(d,p), 6-311G(d,p) and cc-pVDZ basis sets in the ground state. The ten conformers of the title compound were determined and it was found that the conformer 1 basis the most stable one. To determine conformational flexibility, potential energy surfaces of the title compound were obtained by DFT regarding the selected degree of torsional freedom, which was varied from 0° to 360° in 6° and 20° steps. The title molecule, N-(5-(4-methylbenzoyl)-2-oxo-4-(4-methylphenyl)pyrimidine-1(2 H)-yl)-4-methylbenzamide (C 27H 23N 3O 3), was synthesized and characterized by elemental analysis, IR, Raman, 1H and 13C NMR spectral data. This work was supported by the National Natural Science Foundation of China and the Natural Science Foundation of Hei Longjiang Province. The relationship between the real parts of molecular polarizability and the nonlinear refractive cross section, the imaginary Acknowledgements We also obtain the nonlinear refractive cross section σ r of 4.2×10 −17 cm 2 for C 60 in the excited singlet state. The sign and the amplitude of the real part and the imaginary part of α e are estimated to be 1.2×10 −22 and 7.2×10 −22 esu, respectively. In conclusion, we have used the Z-scan technique to measure the C 60 molecular polarizability α e of the excited singlet state. The thickness of the sample cell is 2 mm which is much smaller than the Rayleigh Conclusions C 60 is dissolved in toluene with a concentration of 3.0×10 −3 M. The laser pulses have Gaussian spatial and temporal profiles and are focused by a lens with f=20 cm, producing a spot size ω 0 of 48 μm, which corresponds to a Rayleigh range of 13.6 mm. A mode-locked Continuum Nd:YAG laser that provides pulses of 23 ps duration at 532 nm is used. Z-scan measurements are performed as described by Sheik-Bahae et al. Section snippets Experiments and discussion We report in this paper, to our knowledge, the first direct measurements of the sign and magnitude of the real part and the imaginary part of the excited singlet state molecular polarizability of C 60 in toluene at 532 nm, with 23 ps pulses, using the Z-scan technique. However, none of these studies have presented clearly the excited state molecular polarizability. The newly developed Z-scan technique, as an accurate and sensitive tool for determining nonlinear refraction and absorption in a single-beam single-wavelength geometry, has also been used to measure the effective third order susceptibility of C 60. The optical nonlinearities of C 60 have been studied with various techniques such as third harmonic generation (THG), degenerate four-wave mixing (DFWM), and electric field induced second harmonic generation (EFISH). Numerous studies have shown that C 60 is an interesting nonlinear optical material owing to its unique geometrical and electronic structure.