Naslov
A vibrational assignment of adamantane and some of its isotopomers - empirical versus scaled semiepirical force-field

Autori
Bistričić, Lahorija ; Baranović, Goran ; Mlinarić-Majerski, Kata

Izvornik
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (1386-1425) 51 (1995), 10; 1643-1644

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
adamantane ; isotopomers ; raman ; infrared (IR) spectra ; semiempirical am1 parametrization

Sažetak
Raman and infrared spectra of adamantane-d0 and several of its isotopomers ( adamantane-1-d1, adamantane-2-d1 and adamantane-2, 2-d2) have beenrecorded and assigned using the valence empirical force field and isotpoic frequency shifts. Few inactive fundamentals of adamantane-d0 were located by means of their activity in either the low summetry isotopomers or the low-temperature phase. The vibrationel spectrum of adamantane-d16 had to be reinterpreted. The force field obtained from the semiempirical AM1 parametrization was scaled using the vibrational assignments for adamantane-d0, -d16 and -1-d1. The two force fields were compared. Boath reproduced the observed frequencies with practically the same average error of 16cm-1. However, the number of parameters in the scaled semiempirical force field is only nine compared with 27 of the empirical force field.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA