Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity
FT-Raman and FT-IR spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one are reported from 4000 to 200 cm-1. The molecular geometry, Wiberg Index, NBO analysis and vibrational wavenumbers in the ground state have been calculated using a density functional method (B3LYP) with 6-31+G∗∗...
Elmentve itt :
| Szerzők: | |
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2015
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| Sorozat: | RSC ADVANCES
5 No. 54 |
| doi: | 10.1039/c5ra05645d |
| mtmt: | 2901294 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/6012 |