A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods

Table 3

Frequency assignment and comparison with the theoretical and experimental results of [15]. The following abbreviations have been used in the description of the vibrations: s, strong; m, medium; w, weak; sh, shoulder; , stretching; , in-plane bending; , deformation; , wagging; , twisting.

Experimental [this work]				PM6	Experimental [15]		DFT [15]	Characterization [15]
⁢FTIR		THz-TDS			⁢FTIR
406	m			410	404	m	397	42%  , 21%  CO, 10%  CO
398	w			394
388; 383	w			386
359	m			360	359	m	373	30%  wCO, 13%  wC, 13%  CC, 10%  C
338; 324	w			315	336	w	320	20%  CN, 14%  CC, 12%  , 12%  wCO, 11%  , 11%  CO
296	s			301	295	s	300	33%  CO, 21%  CC, 15%  CN
274	sh			269	274	sh	277	30%  wCN, 22%  CO, 10%  CC, 10%  CN
252	sh			258
248	m			235	251	m	251	48%  CO, 26%  CN
				230	242	sh	236	26%  CN, 23%  CO, 24%
196	m			225	195	m	218	41%  , 10%  CN, 10%  CN, 10%  wCO
177	m			216	175	m	181	28%  C, 17%  CN, 13%  , 10%  βC
166	w			165
134	s			144	135	s	140	30%  , 18%  wNH, 10%  wCO, 10%  CN
101	m			100	100	m	120	42%  CH2, 21%  CN, 18%
90	sh			95
82	sh			86	84	sh	86	24%  CH3, 24%  , 21%  CN, 13%  CH2
70	w	72	w	80 (76)	70	w	65	33%  CN, 23%  wNH, 18%
59	m	60	m	70 (63)	58	w	51	43%  , 42%  CN
		45	w	(45)