Synthesis and Spectral Characterisation of (E)-3-(3-(4 (Dimethylamino)Phenyl)Acrylo-yl)-4-Hydroxy-2H-Chromen-2-One and Their Antibacterial Activity and Acetylcholinesterase Inhibition

Table 4

Selected bond lengths (Å), dihedral angles (°), and bond angles (°) for the gas-phase tautomers of coumarin 3, as calculated with the B3LYP/6-31G(d) level of theory.

Parameters	A Form	B Form
Bond length (Å)
O30–H34	1.028	1.461
O29–H34	1.493	1.041
O30–C31	1.319	1.266
C31–C10	1.428	1.477
C10–C32	1.448	1.404
C32–O29	1.261	1.313
C11–O28	1.214	1.211
C11–O27	1.395	1.402
C23–N26	1.375	1.377
C12–C14	1.362	1.358
Bond Angle (°)
O30–H34–O29	153.41	152.86
C31–C10–C32	118.08	117.76
C11–O27–C3	123.35	123.40
O28–C11–C27	114.75	114.76
C12–C14–C16	126.96	127.39
C39–N26–O35	119.60	121.24
Dihedral angle (°)
C39–N26–C23–C19	179.99	179.97
C21–C23–N26–O35	179.98	179.97
H34–O30–C31–C12	179.99	179.99
O29–C30–C10–C11	179.99	179.99
C32–C10–C11–O28	179.97	180.00
C5–C4–C3–O27	179.99	179.99
Dipole moment (D)	6.19	3.85