Advances in Chemistry / 2014 / Article / Tab 3

Research Article

Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor

Table 3

Most important wavenumbers for compounds 1–5, 8, 10, and 12, according to DFT, B3LYP, and experimental data.

Highest
C–0DIFF C=0DIFF C–HDIFF C–HDIFF C=CDIFF N=ODIFF N=ODIFF

1
 GGA/PW911207121528331748−930173034−160−1081479−18
 B3LYP1181121054381786−4730333069−176−1431517−56
 Exp. 123512481739285729261461
2
 GGA/PW91109912311071739−729993027−153−941474−14
 B3LYP11241240−15−21778−4630123058−166−1251512−52
 Experimental data110912381732284629331460
3
 GGA/PW9111211220−12181738−629913037−145−1041481−21
 B3LYP11941254−85−161774−4230293063−183−1301510−50
 Exp. 110912381732284629331460
4
 GGA/PW911726−1129903051−124−1231475−151687
 B3LYP1774−5930103051−144−1231513−531707
 Exp. 1715286629281460
5
 GGA/PW911733−1829943039−128−1111473−131706
 B3LYP1773−5830313057−165−1291511−511718
 Exp. 1715286629281460
8
 GGA/PW911685530053083−115−1221483−13159411
 B3LYP1738−4830333089−143−1281518−481639−34
 Exp. 16902890296114701605
10
 GGA/PW911759−19
 B3LYP1807−67
 Exp. 1740
12
 GGA/PW9130193086−139−1051487−7159871356415473
 B3LYP30413090−161−1091512−321610−51373−131599−49
 Exp.288029811480160513601550