. Author manuscript; available in PMC: 2019 Apr 15.

Published in final edited form as: Chem Phys. 2018;512:10.1016/j.chemphys.2018.04.022. doi: 10.1016/j.chemphys.2018.04.022

Table 1.

Frequencies of the vibrational modes observed in experimental and simulated spectra of Meloxicam.^*

		Experimental (THz)		Solid State (THz)		Single Molecule (THz)			Description (SS-DFT frequency analysis)
	RT		77K	En. RT	En.	Cat.	An.	Zw.	Description (SS-DFT frequency analysis)
v1	1.00	strong, sharp	1.04	0.98	1.01	1.03	1.03	0.78	rotation along b axis
v₂	1.66	strong, sharp	1.70	1.64 1.75	1.67		1.81	1.67	rotation along c axis
v₃	2.07	strong, broad	2.08		2.12	2.04		1.97	wagging of the methyl group on the 5-membered ring of the molecule
v4	2.16	shoulder
v₅	2.57	strong, sharp	(splitting) 2.33 2.61 2.93	2.57 2.68		2.43	2.4	2.53	torsional motion about the C-C bond connecting the two ring
v6	3.06	strong, sharp		3.01	2.94	3.05	2.70		skeletal motion resulting mainly displacement of CH₃ and H atoms of ring
v6	3.62	strong, sharp		3.64	3.44				out-of-plane torsion localized primarily at the sulfonyl group

En: Enolic; Cat. Cationic; An. Anionic; Zw: Zwitter ionic, RT: Room Temp; SS-DFT: Solid State DFT