Assignment of vibrational spectra of labdatriene derivatives and ambers: A combined experimental and density functional theoretical study

2005 ARKIVOC  
This paper is dedicated to Eusebio Juaristi, a friend, teacher and model researcher ( Abstract In this paper we present a theoretical study of the observed IR spectra of some samples of amber. We compare them to theoretically obtained spectra for a model of this natural polymer. The model assumes that communic acid and communol are plausible precursors in the natural polymerization of amber. We employ an electronic structure method at the BP86 density functional theory level. Our electronic
more » ... cture methodology is found to be appropriate for the study and rationalization of the spectra of the chosen amber samples, with very good agreement with the observed spectra.
doi:10.3998/ark.5550190.0006.639 fatcat:zqf3rbp22nc2dcxfcayg3uj6me