Skip to main content
. 2023 Oct 16;13(43):30118–30128. doi: 10.1039/d3ra04874h

Comparison of calculated and experimental vibration spectra (FT-IR) of compounds 4a and 4b.

Normal mode B3LYP/6-31G(d) Experimental in this study Approximate assignments
aFreq (cm−1) Intensity (km mol−1) Freq (cm−1)
4a
1 3083 0.09 3043 Symmetric stretching C–H sp2 (phenyl)
2 3029 0.15 3033 Asymmetric stretching C–H sp2 (phenyl)
3 2952 0.18 2924 Symmetric stretching C–H sp3 (N,N-dimethyl)
4 2891 0.33 2854 Asymmetric stretching C–H sp3 (N,N-dimethyl)
5 1724 0.49 1709 Stretch C Created by potrace 1.16, written by Peter Selinger 2001-2019 O
6 1601 0.55 1622 Stretch C Created by potrace 1.16, written by Peter Selinger 2001-2019 C
7 1547 1 1589 Stretch C Created by potrace 1.16, written by Peter Selinger 2001-2019 C
8 1486 0.8 1495 Balanceo en el plano C–H
9 1340 0.9 1383 Stretch C–N (aryl)
 
4b
1 3068 0.08 3075 Asymmetric stretching C–H sp2 (phenyl)
2 2976 0.04 2964 Asymmetric stretching C–H sp3 (methyl-pyrazole)
3 2929 0.07 2852 Symmetric stretching C–H sp3 (methyl-pyrazole)
4 1739 1 1727 Stretch C Created by potrace 1.16, written by Peter Selinger 2001-2019 O
5 1578 0.80 1598 Stretch C Created by potrace 1.16, written by Peter Selinger 2001-2019 C
6 1378 0.42 1382 Out-of-plane torsion C–H