14210-97-0Relevant articles and documents
Synthesis, crystal structures and DFT calculations of two new phenol-based ester derivatives
Ganaie, Javeed A.,Kumar, Jubin,Butcher, Ray J.,Jasinski, Jerry P.,Gupta, Sushil K.
, p. 93 - 104 (2016)
Two new phenol-based ester derivatives, namely C13H9ClO2 (I) and C20H14O4 (II) have been synthesized and characterized by NMR spectroscopy, single crystal X-ray diffraction and density functional theory (DFT) geometry optimization and molecular orbital calculations. Compound I crystallizes in the orthorhombic space group Pca2(1),with a = 7.6297 (5) ?, b = 5.5875 (3) ?, c = 26.1624 (12) ?, α = β = γ = 90°, V = 1115.33(11) ?3 and Z = 4. Compound II crystallizes in the triclinic space group P $βar 1$$ 1 ˉ, with a = 5.7970 (4) ?, b = 8.1366 (8) ?, c = 8.8057 (9) ?, α = 83.246 (8)°, β = 72.138 (8)°, γ = 76.696 (8)°, V = 384.22 (6) ?3 and Z = 1. Geometry optimization calculations for each compound is consistent with these observations. A comparison of the dihedral angles between mean planes of the benzene rings in the crystal with the DFT theoretical calculations and weak intermolecular hydrogen bond interactions has been included for each molecule. Electronic transitions have been predicted by DFT Molecular Orbital calculations and compared with experimental absorption spectra.
The first vinyl acetate mediated organocatalytic transesterification of phenols: A step towards sustainability
Kumar, Manoj,Bagchi, Sourav,Sharma, Anuj
, p. 8329 - 8336 (2015/11/10)
The present report outlines our efforts toward a simple yet elegant protocol for O-acylation of a wide variety of phenols. This highly enabling and solventless method relies on vinyl acetate as an innocuous acyl donor and DABCO as an organocatalyst. Operational simplicity, excellent yields, higher and faster conversion rates without excess reagents, a simple workup and essentially no need of columns are some of the salient features of the reported protocol.
Synthesis of industrially important aromatic and heterocyclic ketones using hierarchical ZSM-5 and Beta zeolites
Kore, Rajkumar,Srivastava, Rajendra,Satpati, Biswarup
, p. 129 - 141 (2015/09/28)
Hierarchical ZSM-5 and Beta zeolites were investigated in the synthesis of wide range of industrially important aromatic/heterocyclic ketones by Friedel-Crafts acylation and benzoylation reactions. For comparative study, conventional ZSM-5 and Beta, and amorphous mesoporous Al-MCM-41 were investigated. Hierarchical zeolites were prepared by multi-ammonium structure directing agents whereas conventional zeolites were prepared by mono-ammonium structure directing agents. Among the catalysts investigated in this study, hierarchical Beta exhibited the highest reactant conversion in the acylation and benzoylation reactions. In this study, the systematic assessment of the catalytic activity of acid catalysts for wide range of aromatic and heterocyclic compounds is shown under one umbrella. To the best of our knowledge, these reactions over hierarchical zeolites (ZSM-5 and Beta) are reported here for the first time. Structure activity relationship is explained based on the physico-chemical properties, molecular size, reactivity of reactants, and reaction mechanism. Catalysts can be easily recovered and reused with negligible loss in the catalytic activity.
