The abs. configuration of 1-and 2-tetralol (1a and 2a), of 5-hydroxy- and 8-hydroxy-2-tetralol (2b and 2c), and of 1-aminotetralin (1b) has been established by comparison of exptl. IR vibrational absorption (VA) and vibrational CD (VCD) spectra and d. functional theory (DFT) calcns. DFT calcns. using B3PW91 functional with TZ2P basis set were carried out to predict the VA and VCD spectra. Electronic CD (ECD) spectra were also measured and compared to time-dependent DFT calcns. The VCD data have been found to be more specific than ECD.

Vibrational and electronic circular dichroism spectroscopies and DFT calculations for the assignment of the absolute configuration of hydroxy-substituted 2-tetralols / S. Abbate, F. Lebon, G. Longhi, C.F. Morelli, D. Ubiali, G. Speranza. - In: RSC ADVANCES. - ISSN 2046-2069. - 2:27(2012), pp. 10200-10208.

Vibrational and electronic circular dichroism spectroscopies and DFT calculations for the assignment of the absolute configuration of hydroxy-substituted 2-tetralols

C.F. Morelli;G. Speranza
2012

Abstract

The abs. configuration of 1-and 2-tetralol (1a and 2a), of 5-hydroxy- and 8-hydroxy-2-tetralol (2b and 2c), and of 1-aminotetralin (1b) has been established by comparison of exptl. IR vibrational absorption (VA) and vibrational CD (VCD) spectra and d. functional theory (DFT) calcns. DFT calcns. using B3PW91 functional with TZ2P basis set were carried out to predict the VA and VCD spectra. Electronic CD (ECD) spectra were also measured and compared to time-dependent DFT calcns. The VCD data have been found to be more specific than ECD.
abs configuration; hydroxy substituted tetralol; vibrational electronic CD; DFT
Settore CHIM/06 - Chimica Organica
2012
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/220732
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