A quantum chemical study of diethynyl derivatives of dodecahedrane and buckminsterfullerene in vacuum and in tetrahydrofuran
- 36 Downloads
Using the PBE0/cc-pVDZ quantum chemical method, we calculated structural parameters, dipole moments, polarizabilities and the first hyperpolarizabilities β of derivatives of dodecahedrane and buckminsterfullerene including two neighboring ethynyl groups in vacuum and in tetrahydrofuran (THF). The hyperpolarizability along the direction of the dipole moment is positive for C20H18(CCH)2 and C20H18C(CCH)2, but negative and relatively large for C60(CCH)2, C60C(CCH)2, Kr@C60(CCH)2, and Kr@C60C(CCH)2. Calculations by the PCM method predict increasing of dipole moments for C20H18(CCH)2 and C20H18C(CCH)2 molecules in polarizable medium and decreasing of the dipole moments for C60(CCH)2, C60C(CCH)2, Kr@C60(CCH)2, and Kr@C60C(CCH)2 in THF. Wavenumbers that characterize C-H bond vibrations after molecule transfer from vacuum into THF decrease by 16–17 cm−1, while the corresponding intensities in the IR spectrum increase by factor 1.5.
KeywordsFullerene Dipole Moment Polarizable Medium Quantum Chemical Study Ethynyl
Unable to display preview. Download preview PDF.
- 9.M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, et al., GAUSSIAN 09, Rev. C.01. Wallingford CT: Gaussian, Inc., 2010.Google Scholar