Table 6. Calculated IR frequencies (unscaled) of OH functionalized and B, N-doped G-amino acid complexes.

Complex	O–H streching (cm−1)	N–H streching (cm−1)	C O streching (cm−1)	H bond formed between
Gly (free)	3834	3552 (sym)	1921	(O–H)surface – (O–H)Gly (double)
		3645 (asym)
GB-OH-Gly	3431	3545 (sym)	1863	(O–H)surface – (O–H)Gly (double)
	3704	3639 (asym)
GBN_2- OH-Gly	3377	3546 (sym)	1863	(O–H)surface – (O–H)Gly (double)
	3694	3639 (asym)
		3677 (edge)
GBN-OH-Gly	3261	3549 (sym)	1865	(O–H)surface – (O–H)Gly (double)
	3749	3641 (asym)
GN-OH-Gly	3547	3550 (sym)	1864	(O–H)surface – (O–H)Gly (double)
	3695	3643 (asym)
GB-OH-Ser	3379	3509 (sym)	1822	(O–H)surface – (O–H)Ser (double)
	3727	3609 (asym)
	3915
GBN_2- OH-Ser	3450	3522 (sym)	1834	(O–H)surface – (O–H)Ser (double)
	3670	3621 (asym)
	3912	3677 (edge)
GBN-OH-Ser	3459	3525 (sym)	1835	(O–H)surface – (O–H)Ser (double)
	3663	3620 (asym)
	3913
GN-OH-Ser	3504	3518 (sym)	1834	(O–H)surface – (O–H)Ser (double)
	3654	3614 (asym)
	3915
GNB_2-OH-Ser	3577	3530 (sym)	1828	(O–H)surface – (O–H)Ser (double)
	3631	3625 (asym)
	3912
GNB-OH-Ser	3576	3529 (sym)	1829	(O–H)surface – (O–H)Ser (double)
	3637	3626 (asym)
	3912
GNB-OH-Gly	3533	3535 (sym)	1850	(O–H)surface – (O–H)Gly (double)
	3713	3640 (asym)
GNB-OH-2-Gly	3586	3545 (sym)	1858	(O–H)surface – (O–H)Gly (double)
	3669	3646 (asym)