324
M. A. Czarnecki et al.
Table 13.2 Contributions (in %) from the first and second overtones as well as binary and ternary
combinations into NIR spectra of ethanol isotopomers based on GVPT2//B2PLYP–GD3BJ/def2–
TZVP//CPCM calculations) a
10,00–4000 cm −1
2νx
3νx
νx +νy
νx +νy +νz
2νx +ν y
CH 3 CH 2 OH
26.1
1.7
47.0
14.3
10.9
CH 3 CH 2 OD
18.0
2.2
51.2
17.4
11.1
CH 3 CD 2 OH
35.8
1.7
41.5
11.8
9.2
CD 3 CH 2 OH
40.9
1.2
32.6
15.1
10.1
CD 3 CD 2 OH
46.0
0.3
23.7
15.8
14.2
CD 3 CD 2 OD
43.1
2.0
19.2
17.8
17.9
CH 3 CD 2 OD
27.9
3.2
44.7
15.0
9.2
CD 3 CH 2 OD
36.0
2.5
35.5
10.8
15.2
10,000–7500 cm −1
2νx
3νx
νx +νy
νx +νy +νz
2νx +ν y
CH 3 CH 2 OH
0.0
39.7
0.0
22.3
38.0
CH 3 CH 2 OD
0.0
55.5
0.0
15.4
29.1
CH 3 CD 2 OH
0.0
43.9
0.0
30.5
25.6
CD 3 CH 2 OH
0.0
66.9
0.0
1.4
31.7
CD 3 CD 2 OH
0.0
0.0
0.0
43.0
57.0
CD 3 CD 2 OD
0.0
100.0
0.0
0.0
0.0
CH 3 CD 2 OD
0.0
69.9
0.0
16.7
13.4
CD 3 CH 2 OD
0.0
76.3
0.0
0.5
23.2
7500–4000 cm −1
2νx
3νx
νx +νy
νx +νy +νz
2νx +ν y
CH 3 CH 2 OH
26.5
1.2
47.6
14.2
10.5
CH 3 CH 2 OD
18.4
1.0
52.4
17.5
10.7
CH 3 CD 2 OH
36.0
1.4
41.8
11.7
9.1
CD 3 CH 2 OH
41.4
0.4
33.0
15.3
9.9
CD 3 CD 2 OH
46.0
0.3
23.7
15.8
14.2
CD 3 CD 2 OD
43.7
0.5
19.5
18.0
18.2
CH 3 CD 2 OD
28.4
2.0
45.5
15.0
9.1
CD 3 CH 2 OD
37.0
0.5
36.4
11.1
15.0
a The comparison is based on integrated intensity (cm −1 ) summed over simulated bands, convoluted
with the use of Cauchy–Gauss product function (details in the text) in relation to the total integrated
intensity
Reproduced with permission from Ref. [45]
M. A. Czarnecki et al.
Table 13.2 Contributions (in %) from the first and second overtones as well as binary and ternary
combinations into NIR spectra of ethanol isotopomers based on GVPT2//B2PLYP–GD3BJ/def2–
TZVP//CPCM calculations) a
10,00–4000 cm −1
2νx
3νx
νx +νy
νx +νy +νz
2νx +ν y
CH 3 CH 2 OH
26.1
1.7
47.0
14.3
10.9
CH 3 CH 2 OD
18.0
2.2
51.2
17.4
11.1
CH 3 CD 2 OH
35.8
1.7
41.5
11.8
9.2
CD 3 CH 2 OH
40.9
1.2
32.6
15.1
10.1
CD 3 CD 2 OH
46.0
0.3
23.7
15.8
14.2
CD 3 CD 2 OD
43.1
2.0
19.2
17.8
17.9
CH 3 CD 2 OD
27.9
3.2
44.7
15.0
9.2
CD 3 CH 2 OD
36.0
2.5
35.5
10.8
15.2
10,000–7500 cm −1
2νx
3νx
νx +νy
νx +νy +νz
2νx +ν y
CH 3 CH 2 OH
0.0
39.7
0.0
22.3
38.0
CH 3 CH 2 OD
0.0
55.5
0.0
15.4
29.1
CH 3 CD 2 OH
0.0
43.9
0.0
30.5
25.6
CD 3 CH 2 OH
0.0
66.9
0.0
1.4
31.7
CD 3 CD 2 OH
0.0
0.0
0.0
43.0
57.0
CD 3 CD 2 OD
0.0
100.0
0.0
0.0
0.0
CH 3 CD 2 OD
0.0
69.9
0.0
16.7
13.4
CD 3 CH 2 OD
0.0
76.3
0.0
0.5
23.2
7500–4000 cm −1
2νx
3νx
νx +νy
νx +νy +νz
2νx +ν y
CH 3 CH 2 OH
26.5
1.2
47.6
14.2
10.5
CH 3 CH 2 OD
18.4
1.0
52.4
17.5
10.7
CH 3 CD 2 OH
36.0
1.4
41.8
11.7
9.1
CD 3 CH 2 OH
41.4
0.4
33.0
15.3
9.9
CD 3 CD 2 OH
46.0
0.3
23.7
15.8
14.2
CD 3 CD 2 OD
43.7
0.5
19.5
18.0
18.2
CH 3 CD 2 OD
28.4
2.0
45.5
15.0
9.1
CD 3 CH 2 OD
37.0
0.5
36.4
11.1
15.0
a The comparison is based on integrated intensity (cm −1 ) summed over simulated bands, convoluted
with the use of Cauchy–Gauss product function (details in the text) in relation to the total integrated
intensity
Reproduced with permission from Ref. [45]