Search for IR spectral features of less-abundant diisopropylnaphthalenes based on comparison of theoretical and experimental spectra.
Experimental and theoretical B3PW91/6-31G* spectra of diisopropylnaphthalene (DIPN) were compared. For the 1,3- and 2,6-DIPN isomers, which were isolated as pure compounds, the theoretical IR spectra were scaled down and were shown to fit the experimental spectra very well. The same scaling factor was used for comparison theoretical and experimental spectra of isomers present in unresolved mixtures of isomers, i.e. 1,4-, 1,5-, 1,6-, 1,7-, and 2,7-DIPNs. For three isomers, 1,2-, 1,8-, and 2,3-DIPN, the experimental IR spectra, unknown so far, were predicted.
Jamróz
Michał H
MH
Spectroscopy and Molecular Modeling, Industrial Chemistry Research Institute, Rydygiera 8, 01-793 Warsaw, Poland. micjam@wp.pl
Brzozowski
Robert
R
Dobrowolski
Jan Cz
JC
D009281:Naphthalenes / Q000737:chemistry*; D020033:Protein Isoforms; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods*
D009281:Naphthalenes; D020033:Protein Isoforms; C018520:2,6-diisopropylnaphthalene