Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Table 1 Optimized geometrical parameters of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one at B3LYP/6-31 + G(d,p) level of theory

Bond length	Value (Å)	Expt.^a	Bond angle	Value (°)	Expt.^a
C1–C2	1.411	1.407 (15)	C2–C1–C6	117.36	118.8 (14)
C1–C6	1.408		C6–C1–C7	124.68	124.0 (15)
C1–C7	1.464	1.456 (14)	C1–C2–H31	121.38	120.2 (15)
C2–C3	1.390	1.378 (14)	C3–C2–H18	119.56	119.0 (14)
C2–H18	1.086	0.950 (15)	C2–C3–C4	121.06	121.5 (15)
C3–C4	1.404	1.378 (14)	C3–C4–C5	117.74	117.3 (15)
C3–H19	1.087	0.990 (15)	C3–C4–C20	120.92	120.3 (15)
C4–C5	1.401	1.403 (15)	C5–C6–H25	118.79	119.8 (15)
C4–C20	1.509	1.499 (14)	C1–C7–C8	130.11	131.9 (14)
C5–C6	1.394	1.389 (14)	C8–C7–H26	114.99
C5–H24	1.087	0.990 (15)	C7–C8–C13	115.44	116.8 (14)
C6–H25	1.083		C7–C8–C9	126.11	125.5 (14)
C7–C8	1.355		C8–C9–C10	112.38
C7–H26	1.088	0.950 (15)	C8–C9–H28	109.63
C8–C9	1.511		C8–C9–H29	108.74
C8–C13	1.491	1.491 (14)	H28–C9–H29	106.06	107.2 (15)
C9–C10	1.509		C9–C10–C11	119.35
C9–H28	1.102		C9–C10–C14	122.68
C10–C11	1.394		C8–C13–O27	125.15
C10–C14	1.400		C10–C14–H30	118.76
C11–O12	1.387		O12–C11–C17	116.22	116.6 (15)
C11–C17	1.395		C9–C8–C13	118.44	118.96 (14)
O12–C13	1.376		C11–C10–C14	117.93
C13=O27	1.211	1.261 (15)	C1–C7–H26	114.86
C14–H30	1.087		C1–C6–C5	120.92	120.7 (14)
C15–C16	1.399		C1–C6–H25	120.23
C17–H33	1.084		C2–C3–H19	119.40	119.8 (15)
C17–H33	1.084		C10–C11–O12	121.79	120.8 (15)

ISSN: 2661-801X