... Journal of Molecular Structure. ... The molecular geometry of compounds were calculated in ground state by density functional theory method (DFT/B3LYP) using 6-31G (d,p) basis set. ... 5H, Ar H's), 5.37(m, 1H, H-6), 3.85 (m, 1H, H-16), 3.57 (1H, m, H-3), 2.71 (d, 1H, H-17, J = 9.2 Hz ...