0000000000256154
AUTHOR
Hoong-kun Fun
[3+2] Cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl acrylate: A DFT study
Abstract A density functional theory study was performed on the [3+2] cycloaddition (32CA) reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl acrylate. The thermodynamic and kinetic parameters were analysed by considering the regio- and stereoisomeric pathways in gas phase and solvents. The geometries indicate that the transition states are slightly more advanced and asynchronous in ethanol. Electron localisation function topological analysis of the bonding changes along the most favourable reaction pathway associated with the 32CA reaction of 1H-phosphorinium-3-olate with methyl acrylate indicates that the reaction takes place through a two-stage one-step me…
Crystal structure of 2-(adamantan-1-yl)-5-(4-bromophenyl)-1,3,4-oxadiazole
In the title molecule, C18H19BrN2O, the benzene ring is inclined to the oxadiazole ring by 10.44 (8)°. In the crystal, C—H...π interactions link the molecules in a head-to-tail fashion, forming chains extending along thec-axis direction. The chains are further connected by π–π stacking interactions, with centroid–centroid distances of 3.6385 (7) Å, forming layers parallel to thebcplane.
Synthesis and characterization of some diorganotin(IV) complexes of Schiff bases derived from a non-protein amino acid. Crystal structures of {HO2CC6H4[NC(H)}{C(CH3)CH(CH3)-3-OH]-p} and its di-n-butyltin(IV) complex (nBu2Sn{O2CC6H4[NC(H)}{C(CH3)CH(CH3)-3-OH]-p}2)
Diorganotin(IV) complexes R2Sn(LH)2 (R = Me, nBu) and {[nBu2Sn(LH)]2O}2 (LH = 4-[(2Z)-(3-hydroxy-1-methyl-2-butenylidene)amino]benzoate and 4-[{(E)-1-(2-hydroxyphenyl)methylidene}mino]benzoate) have been reported. The complexes were characterized by elemental analysis, IR, NMR (1H, 13C, 119Sn) and 119mSn Mossbauer spectroscopy. Crystal structures of a ligand {HO2CC6H4[NC(H)}{C(CH3)CH(CH3)-3-OH]-p} and one of its di-n-butyltin(IV) complexes (nBu2Sn{O2CC6H4[NC(H)}{C(CH3)CH(CH3)-3-OH]-p}2) were determined. The spectroscopic data suggest that R2Sn(LH)2 complexes have skew-trapezoidal bipyramidal structure while {[nBu2Sn(LH)]2O}2 complexes adopt a dimeric tetraorganodistannoxane structure in the…
CCDC 646867: Experimental Crystal Structure Determination
Related Article: T.S.B.Baul, C.Masharing, S.Basu, C.Pettinari, E.Rivarola, S.Chantrapromma, Hoong-Kun Fun|2008|Appl.Organomet.Chem.|22|114|doi:10.1002/aoc.1358
CCDC 646868: Experimental Crystal Structure Determination
Related Article: T.S.B.Baul, C.Masharing, S.Basu, C.Pettinari, E.Rivarola, S.Chantrapromma, Hoong-Kun Fun|2008|Appl.Organomet.Chem.|22|114|doi:10.1002/aoc.1358