Naslov
VIBRATIONAL SPECTRA AND DFT CALCULATIONS OF SALICYLIDENEANILINE AND BENZYLIDENEANILINE

Autori
Meić, Zlatko ; Mitrić, Ronald ; Hrenar, Tomica

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

Izvornik
Book of Abstracts / Fausto, Rui ; Diogo, Elsa - Coimbra : Supported by the European Commission, 2000

Skup
XXV Europen Congres on Molecular Spectroscopy

Mjesto i datum
Coimbra, Portugal, 27.08.2000. - 01.09.2000

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
vibrational analysis; DFT; SAN; tBA

Sažetak
Salicylideneaniline (SAN) is an interesting example of photochromic and thermochromic transformations. Structural differences of SAN tautomers can be understood from their vibrational spectra. Vibrational dynamics of SAN is interesting to be compared with that of trans-benzylideneaniline (tBA). Optimized geometries and vibrational modes were calculated by the DFT method with the B3LYP functional and 6-31G* basis set. Calculated force constants were scaled using the recent scaling factor by Pulay et al. Infrared intensities and potential energy distribution were also calculated. The same procedure was applied to the tBA molecule. The results show very good agreement with experimental spectra, which enable a full assignement of IR and Raman spectra of SAN and tBA. The results of both DFT calculations and experimental spectra for two related molecules and their isotopomers will be compared and discussed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA