Synthesis, Crystallographic Characterization and Density Functional Study of Novel Spoke-Molecular Tetravent ethyltriphenylphosphorous Dibromide
Abstract:Abstract:A novel molecular tetravalent ethyltriphenylphosphorous dibromide ((C 6 H 5 ) 3 PCH 2 Br 2 ) has been synthesized in toluene and has been characterized by single crystal x-ray crystallography. Theoretical studies have been conducted utilizing DFT(B3LYP/6-311+G(d,p) level of theory both in gas phase and solution using diverse solvents. Potential surface energy calculations revealed the existence of the tetravalent diionic form as a global minimum except in dimethylsulfoxide where our adduct is more sta… Show more
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