Table 1.

Experimental and DFT optimized geometrical parameters (bond length and bond angle) of 24CPA.

Parameters	Experimentala	B3LYP/6–311++G(d,p)	Parameters	Experimentala	B3LYP/6–311++G(d,p)
Bond length (Å)			Bond angle (o)
O1–C12	1.328	1.346	C12–O1–H21	108.2	107.9
O1–H21	0.980	0.970	O1–C12–O2	122.8	123.8
O2–C12	1.205	1.205	O1–C12–C6	112.7	111.1
N3–C5	1.376	1.371	O1–H21–O2	76.1	74.1
N3–C6	1.456	1.436	O2–C12–C6	121.5	125.0
N3–H14	0.860	1.010	C12–O2–H14	82.6	83.7
N4–C13	1.138	1.157	C12–O2–H21	56.1	54.2
C5–C7	1.393	1.409	C5–N3–C6	124.8	124.7
C5–C8	1.393	1.412	C5–N3–H14	118.5	119.5
C6–C12	1.476	1.514	N3–C5–C7	122.4	122.1
C6–H15	0.970	1.099	N3–C5–C8	122.4	119.6
C6–H16	0.970	1.099	C6–N3–H14	114.1	115.8
C7–C9	1.377	1.387	N3–C6–C12	105.7	109.5
C7–H17	0.970	1.083	N3–C6–H15	114.1	112.6
C8–C10	1.377	1.380	C3–C6–H16	111.2	112.6
C8–H18	0.970	1.085	N3–H14–O2	108.7	105.9
C9–C11	1.396	1.401	N4–C13–C11	178.3	180.0
C9–H19	0.970	1.083	C7–C5–C8	118.3	118.3
C10–C11	1.396	1.407	C5–C7–C9	120.8	120.5
C10–H20	0.970	1.083	C5–C7–H17	120.9	120.5
C11–C13	1.396	1.426	C5–C8–C10	120.8	120.9
O2–H14	2.210	2.254	C5–C8–H18	119.5	119.3
O2–H21	2.220	2.316	C12–C6–H15	109.5	107.7
			C12–C6–H16	109.5	107.7
			H15–C6–H16	109.5	106.5
			C9–C7–H17	119.5	119.0
			C7–C9–C11	122.4	120.9
			C7–C9–H19	119.6	119.6
			C10–C8–H18	119.6	119.8
			C8–C10–C11	118.6	120.7
			C8–C10–H20	119.6	119.8
			C11–C9–H19	119.6	119.5
			C9–C11–C10	118.3	118.7
			C9–C11–C13	121.1	120.7
			C11–C10–H20	119.6	119.5
			C10–C11–C13	120.8	120.6
			H14–O2–H21	137.5	138.0

^aReference [13].