conformational properties of n-aryl-1-azacyclooctan-5- ones with a p-methyl, m-methyl, and p-methoxy group as a substituent have been studied by 1h-nmr, 13c-nmr and ir spectroscopies. transannular interaction of the two functional groups have been examined from the ring inversion barriers and the carbonyl vibrational frequencies with reference to the corresponding data of the respective monofun...

the ability of the present semiempirical quantum mechanics methods are surveyed for reproducing the transannular interaction in the bifunctional n-phenyl-5-azocanones. the am1 method is the best with the order of reliability being am1, pm3, mndo and mindo/3. am1 calculations were then carried out for quantification of transannular interaction. the n(o) ionization potential has been used for thi...

a method is described by which it is possible to determine the high barrier to ring inversion and hindered rotation by neat racemization of optically active compounds when the racemization is caused by ring inversion or hindered rotation. the method is based preparation of sufficiently pure enantiomers, mainly by chromatography on swollen microcrystalline triacetylcellulose (tac). by this techn...

the 1h and natural-abundance 13c-nmr spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°c. coalescence is observed in the 1h-nmr spectra of (1) at about -80°c, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). the free energy of activation (dg¹) for this process is 9.2±0.2 kcal/mol. the 13c-nmr spectra of (1) is te...

hartree-fock (hf) and density functional theory (dft) methods employed to study the effect of conformational change on the 13c chemical shifts of 6-mono axial and equatorial substituted and 6,7-di axial-axial, equatorial-equatorial and axial-equatorial substitutedderivatives of 5,6,7,8-tetrahydrodibenzo[a,c]cyclo-octene. the geometry of the conformers have been optimized in the gas phase employ...

Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H2 molecule on the classical and nonclassical fullerenes Cx (x=58, 59, 60, 62) with seven-, eight-, and ninemembered rings. The amplitude of adsorption energies are within 0.03eV and the molecule-fullerene interaction belongs to van der Waals type. Penetration of a H2 molecule throu...

A novel buckybowl and its chiral hybrids featuring eight-membered rings helicene units have been synthesized characterized. The resulting hybrid complex with C 60 show promising ambipolar transport characteristics.

In the title compound, [Ni(3)(PO(4))(2)(H(2)O)(8)](n), which was synthesized hydro-thermally, all the Ni atoms are located in slightly distorted octa-hedral coordination environments. Two phosphate groups and two Ni atoms share a centrosymmetric four-membered ring and an eight-membered ring such that the four-membered ring is inside the eight-membered ring. The eight-membered rings are connecte...

Embedding non-hexagonal rings into sp2-hybridized carbon networks is considered a promising strategy to enrich the family of low-dimensional graphenic structures. However, non-hexagonal rings are energetically unstable compared to the hexagonal counterparts, making it challenging to embed non-hexagonal rings into carbon-based nanostructures in a controllable manner. Here, we report an on-surfac...