320
M. A. Czarnecki et al.
Table 13.1 Band assignments in NIR spectrum of rosmarinic acid, based on GVPT2//DFT–
B3LYP/N07D calculation
Wavenumber/cm −1
Major contributions
Exp.
Calc.
1
6854.9
6853
2νOH (ar)
2
6767.2
6741
2νOH (ar)
3
~6680
6645
2νOH (carboxyl)
4
~6044
6056
2νCH (ar, aliph, in–phase)
5
5986.5
6001
2νCH (ar, aliph, opp.–phase);
2νCH (ar)
6
5929.7
5930
2νCH (ar);
2νCH (ar)
7
5752.5
5780
[ν as CH 2 , νCH (ar)] + [ν as CH 2 , νCH
(ar)];
8
5128.0
5126
[ν C = O, δ ip OH (carboxyl)] +[νOH
(carboxyl)]
9
5075.8
5027
[δ ring , δ ip OH (ar)] + [νOH (ar, para–)];
[δ ring , δ ip OH (ar)] + [νOH (ar, para–)];
[δ ring ] + [νOH (ar, para–)]
10
4994.9
4980
[δ ring , δ ip OH (ar)] + [νOH (ar, meta–)];
[δ ring , δ ip OH (ar)] + [νOH (ar, meta–)]
11
4923.8
4906
[δ ring , δ ip OH (ar)] + [νOH (ar, para–)];
[δ ring , δ ip OH (ar)] + [νOH (ar, para–)]
12
4860.0
4847
[δ ring , δ ip OH (ar)] + [νOH (ar, meta–)];
[δ ring , δ ip OH (ar)] + [νOH (ar, meta–)]
13
4788.3
4798
[νCC] + [νOH (ar, para–)];
[νCC] + [νOH (ar, para–)];
[νCC] + [νOH (ar, meta–)];
[δCCH (carboxyl)] + [νOH (carboxyl)];
[δCH (ar), δ ip OH (ar)] + [νOH (ar,
para–)];
[δCH (ar), δ ip OH (ar)] + [νOH (ar,
para–)]
14
4701.0
4701
[δCH (aliph)] + [νOH (ar, meta–)];
[δCH (ar), δ ip OH (ar)] + [νOH (ar,
meta–)]
15
4629.4
4632
[δCH (ar), δ ring , δ ip OH (ar)] + [νOH
(ar, meta–)];
[δCH (ar), δ ring , δ ip OH (ar)] + [νOH
(ar, para–)];
[δ ip OH (ar), δCH (ar), δ ring ] + [νOH
(ar, para–)]
(continued)