The isomeric structures, energies, and properties of the substituted silacyclopropylidenoids, SiC2H3RLiBr (R = -H, -CH3, -SiH3, -CN, -OH, -NH2), were studied by ab initio calculations at the MP2/6- 311+G(d,p) level of ...

Density functional theory and ab initio computations elucidated the ring-opening of substituted (R = –CF3, –CN, –CH3, –H, –NH2, –OCH3, –OH, –SiH3) 1-bromo–1-lithiosilirane 1 and 2-bromo–2-lithiosilirane 2 to LiBr complexes ...

Density functional theory computations at B3LYP and X3LYP levels were performed for ring openings of substituted gem-dibromospiropentanes (R = -H, -Cl, -Br, -CH3, -SiH3, -OH, -OCH3, -CF3, -BF2, and -SH) to related allenes. ...

The structures of heavier vinyl anions [(CH3)2E=E'(CH3)]- (E, E' = C, Si, Ge) and their abilities to activate carbon monoxide were investigated by DFT. Particularly, heteronuclear species exhibit a strong influence of the ...

Oxidation reactions have received perpetual interest to yield unique structures. Especially, the use of CO2 and N2O as oxygen transfer reagents through main group species is a challenging task due to the inherent stability ...

7-epicandicandiol is an ent-kaurane diterpenoid isolated from Sideritis niveotomentosa Huber - Morathii. The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H- and 13C-NMR chemical ...

The proton-transfer compound (3) was synthesized in good yields by the reaction of anthranilic acid with p-toluenesulfonic acid. It was characterized by elemental analysis, infrared spectroscopy, and X-ray single-crystal ...

Ab-initio and density functional theory calculations have been performed to investigate the ring-opening reactions of 1-bromo-1-lithiodisilirane (5), 3-bromo-3-lithiodisilirane (6), and 1-bromo-1-lithiotrisilirane (7) to ...

Isomeric structures, energies, and properties of silacyclopropylidenoids, C2H4SiMX (where M = Li or Na and X = F, Cl or Br), were studied ab initio at the HF and MP2 levels of theory using the 6-31+G(d,p) and aug-cc-pVTZ ...

Possible concerted 1,3-dipolar cycloaddition reactions of element-hydrogen containing silaimine, phosphasilene, and arsasilene structures (CH3)HSi[dbnd]E(CH3) (denoted as SiE, E = N, P, As) with nitrous oxide (N2O) were ...