Synthesis, Crystal Structures, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of Two New Metal-Free Macrocyclic Schiff Bases Derived from 2,6-Dibenzoyl-4-alkylphenol and Diamines.

Autor:	Ganaie, Javeed A., Sen, Neha, Butcher, Ray J., Jasinski, Jerry P., Gupta, Sushil K.
Předmět:	MOLECULAR orbitals DENSITY functional theory SCHIFF bases CRYSTAL structure X-ray crystallography DIAMINES
Zdroj:	Journal of Chemical Crystallography; Dec2020, Vol. 50 Issue 4, p400-409, 10p
Abstrakt:	Two new phenol-based metal-free macrocyclic Schiff bases, cyclo-bis{2-[benz(N-propan-1,3-diyl)imidoyl][6-benzimidoyl][4-methyl]phenol} and cyclo-bis{2-[benz(N-butan-1,4-diyl)imidoyl][6-benzimidoyl][4-tert-butyl]phenol} have been synthesized and their structures determined by single crystal X-ray crystallography. The DFT geometry optimization calculations were performed to compare experimental and theoretical results. A comparison of the dihedral angles between mean planes of the central phenolato rings and peripheral phenyl rings in the crystal with the DFT theoretical calculations has been included for each molecule. Electronic transitions have been predicted by DFT molecular orbital calculations and compared with experimental absorption spectral data. A one-pot synthesis, crystal structure and theoretical calculations of 20- and 22-membered macrocyclic ligands are reported. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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