Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-ylidene)methyl}phenol
نویسندگان
چکیده
The title compound, C20H27N3O, was synthesized by condensation reaction of 3,5-di-tert-butyl-4-hy-droxy-benzaldehyde and 2-hydrazinyl-pyridine, and crystallizes in the centrosymmetric monoclinic space group C2/c. The conformation about the C=N bond is E. The dihedral angle between the rings is 18.1 (3)°. An inter-molecular N-H⋯N hydrogen bond generates an R22(8) ring motif. In the crystal, N-H⋯N hydrogen bonds connect pairs of mol-ecules, forming dimers. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state.
منابع مشابه
Crystal structure of the tetrahydrofuran disolvate of a 94:6 solid solution of [N 2,N 6-bis(di-tert-butylphosphanyl)pyridine-2,6-diamine]dibromidomanganese(II) and its monophosphine oxide analogue
The MnBr2 complex of N2,N6-bis-(di-tert-butyl-phosphan-yl)pyridine-2,6-di-amine (1·MnBr2) co-crystallizes with 5.69% of the monophosphine oxide analogue (1O·MnBr2) and two tetra-hydro-furan (THF) mol-ecules, namely [N2,N6-bis-(di-tert-butyl-phosphan-yl)pyridine-2,6-di-amine]-dibromido-manganese(II)-[bis-(di-tert-butyl-phosphan-yl)({6-[(di-tert-butyl-phosphan-yl)amino]-pyridin-2-yl}amino)-phosph...
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عنوان ژورنال:
دوره 73 شماره
صفحات -
تاریخ انتشار 2017