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- Title
A quantum chemical study of diethynyl derivatives of dodecahedrane and buckminsterfullerene in vacuum and in tetrahydrofuran.
- Authors
Semenov, S.; Makarova, M.
- Abstract
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 CH(CCH) and CHC(CCH), but negative and relatively large for C(CCH), CC(CCH), Kr@C(CCH), and Kr@CC(CCH). Calculations by the PCM method predict increasing of dipole moments for CH(CCH) and CHC(CCH) molecules in polarizable medium and decreasing of the dipole moments for C(CCH), CC(CCH), Kr@C(CCH), and Kr@CC(CCH) in THF. Wavenumbers that characterize C-H bond vibrations after molecule transfer from vacuum into THF decrease by 16-17 cm, while the corresponding intensities in the IR spectrum increase by factor 1.5.
- Subjects
QUANTUM chemistry; ETHYNYL compounds; DODECAHEDRANE; BUCKMINSTERFULLERENE derivatives; VACUUM; TETRAHYDROFURAN
- Publication
Optics & Spectroscopy, 2015, Vol 118, Issue 1, p46
- ISSN
0030-400X
- Publication type
Article
- DOI
10.1134/S0030400X1501021X