Naslov
DFT CALCULATIONS OF VIBRATIONAL SPECTRA OF CINNAMIC ACID

Autori
Biljan, Tomislav ; Hrenar, Tomica ; Meić, Z.

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The Second International Conference on Andvanced Vibrational Spectroscopy / - Nottingham, 2003

Skup
The Second International Conference on Andvanced Vibrational Spectroscopy

Mjesto i datum
Nottingham, Ujedinjeno Kraljevstvo, 24.08.2003. - 29.08.2003

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
DFT; vibrational analysis; cinnamic acid

Sažetak
Cinnamic acid is known to form different isomers. Under normal conditions trans-isomer is more stable, crystalizing in three forms:α , β and γ . On the other hand DFT calculations can be successfully applied to calculation of infrared and Raman spectra of medium sized aromatic molecules.[1] We have calculated force fields and vibrational spectra of a number of benzene derivatives.[2] In this paper B3LYP electron correlation functional with 6-311+G* basis set was used to calculate both infrared and Raman wavenumber and intensities. The calculation resulted in a planar geometry (trans-form, Cs point group) with all real values. The calculated spectra were compared with experimental infrared and Raman spectra and refined using experimental wavenumber of a number of deuterated isotopomers. Vibrational dynamics of most important normal modes in terms of potential energy distribution is discussed. [1] F.Negri and G.Orlandi, J.Raman Spectr., 1998, 29, 501. [2] Z.Meić, T.Hrenar and R.Mitrić, Book of Abstracts 17th MCC, Dubrovnik, 2002.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA