Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Table 5

Observed and theoretical vibrational assignments of tenofovir.

Experimental		Theoretical frequency
FTIR	FT-RAMAN	B3LYP/6-311++G(d,p)			B3LYP/6-31G(d,p)			B3PW91/6-31G(d,p)			Vibrational assignment
		Unscal	Scaled	Int.	Unscal	Scaled	Int.	Unscal	Scaled	Int.
		3835	3629	17	3825	3620	20	3859	3650	21	O17-H32 Stretching
		3824	3619	19	3761	3563	15	3783	3583	8	O18-H33 stretching
		3735	3540	8	3750	3553	7	3769	3570	18	N15-H30H31 asymmetric stretching
3227		3605	3425	15	3613	3432	14	3640	3456	15	N15-H30H31 symmetric stretching
3106		3241	3098	0	3268	3122	0	3277	3130	0	C7-H28 stretching
3051	3052	3166	3030	3	3178	3041	4	3186	3048	4	C11-H29 stretching
		3124	2992	0	3142	3008	0	3153	3018	0	C5-H25H26 asymmetric stretching
		3117	2986	1	3137	3004	0	3149	3015	0	C3-H23H22 asymmetric stretching
2986	2991	3092	2963	3	3116	2985	2	3136	3003	2	C5-H26H27 asymmetric stretching
		3091	2962	0	3111	2980	0	3126	2994	0	C1-H20H21 asymmetric stretching
2939	2942	3064	2938	4	3072	2945	5	3082	2954	4	C3-H22H23 symmetric stretching
		3034	2910	2	3051	2926	1	3061	2935	1	C1-H20H21 symmetric stretching
		3028	2905	0	3045	2920	1	3053	2928	1	C5-H26H27 symmetric stretching
	2836	3027	2904	3	3037	2913	1	3045	2920	1	C4-H24 stretching
1679	1656	1655	1625	100	1673	1642	100	1687	1655	100	N15-H30H31 scissoring
	1574	1606	1578	3	1617	1588	1	1624	1595	0	N15-H30H31 scissoring
1504	1505	1525	1500	5	1543	1518	6	1556	1530	8	CH asymmetric stretching in methylene C5
		1494	1471	2	1510	1486	0	1504	1480	0	CH symmetric stretching in methylene C5
1472		1469	1447	1	1480	1457	0	1478	1455	2	C3-H22H23 + C1-H20H21 scissoring
	1447	1459	1437	2	1478	1455	1	1472	1449	2	C3-H22H23 + C1-H20H21 scissoring
1421	1424	1419	1399	3	1435	1414	1	1428	1407	2	C5-H25H26H27 wagging
	1330	1330	1313	4	1339	1321	2	1334	1317	3	C1-H20H21 wagging