Vibrational analysis of 2-adamantanone and its deuterated isotopomers (CROSBI ID 80802)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Bistričić, Lahorija ; Baranović, Goran ; Mlinarić-Majerski, Kata
engleski
Vibrational analysis of 2-adamantanone and its deuterated isotopomers
The vibratonal analysis of 2-adamantanone and the group of all possible mono- and two gem-dideuterated 2-adamantanone isotopomers (2-adamantanone-3-d1, 2-adamantanone-endo-4-d1, 2-adamantanone-exo-4-d1, 2-adamantanone-5-d1, 2-adamantanone-6-d1, 2-adamantanone-4, 4-d2 and 2-adamantanone-6, 6-d2) is presented. The assigmentts for fundamentals are based on the characteristic group frequencies, i.e. comparison with adamantane, Raman depolarization ratios, isotopic frequency shifts and are supported by the normal coordinate calculations. The force field was obtained from the semiempirical AM1 calculations and the assumed transferability of the scaling factors for adamantane. The average error between the observed and calculated frequencies is 11 cm-1. The effects of the carbonyl group and deuterium substitutions on the adamantane - like normal models were investigated in terms of the harmonic mode scrambling analysis.
2-adamantanone ; vibrational spectra ; C=0 group vibrations ; deuterium isotope effects ; AMI semiempirical force field
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Podaci o izdanju
54 (12)
1998.
1961-1986
objavljeno
1386-1425
10.1016/S1386-1425(98)00158-9