Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methyl-phen-yl)imino]-meth-yl}phenol.

ABSTRACT: In the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intra-molecular O-H?N hydrogen bond is observed, forming an intra-molecular S(6) ring motif. The phenol ring is inclined by 45.73?(2)° from the plane of the aniline ring. In the crystal, mol-ecules are linked along the b axis by O-H?N and C-H?O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H?H (56.9%) and H?C/C?H (31.2%) inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311?G(d,p) level is compared with the experimentally determined mol-ecular structure, and the HOMO-LUMO energy gap is provided. The crystal studied was refined as an inversion twin.

SUBMITTER: Yagci NK 

PROVIDER: S-EPMC7336782 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature