Cheshmedzhieva, Diana; Ilieva, Sonia; Hadjieva, Boriana; Galabov, Boris published their research in Journal of Physical Organic Chemistry in 2021. The article was titled 《Hydrogen bonding probes electron density variations at the basic center in substituted alkyl benzoates: Theory and experiment》.Recommanded Product: Methyl 4-fluorobenzoate The article contains the following contents:
Theor. computations of charge d. parameters are juxtaposed to exptl. spectroscopic shifts induced by hydrogen bonding for a series of 21 substituted in the aromatic ring Et and Me benzoates. Strong correlations between at. charges at the proton accepting atom and the shifts of methanol O-H frequencies are established. Hirshfeld, Charge Model 5 (CM5), and natural population anal. (NPA) at. charges are evaluated using ωB97X-D/6-311++G(3df,2pd) and MP2/6-311++G(3df,2pd) computations. The results obtained reveal the power of hydrogen bond measurements in characterizing the variations of electron densities at the proton accepting center within a series of structurally related mols. The limits of application of the approach are outlined. The experimental process involved the reaction of Methyl 4-fluorobenzoate(cas: 403-33-8Recommanded Product: Methyl 4-fluorobenzoate)
Methyl 4-fluorobenzoate(cas: 403-33-8) is an organic fluorinated building block used for the synthesis of various pharmaceutical compounds. It can be used for the preparation of Blonanserin.Recommanded Product: Methyl 4-fluorobenzoate
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