NDDO MO calculations: isotropic hyperfine coupling constants and nuclear spin-spin coupling constants

The nonempirical NDDO MO method in its unrestricted form has been used to evaluate isotropic hyperfine coupling constants and nuclear spin-spin coupling constants. Satisfactory agreement with INDO and experimental results is obtained.     

Some recent studies of liquid crystals: A review

The following topics are reviewed briefly: (i) The first experimental determination of the decrease in the smectic A-nematic transition temperature brought about by a twist deformation, an effect which is the analog of the influence of a magnetic field on the superconductor-normal metal transition; (ii) the similarity between the hydrodynamics of cholesteric liquid crystals and superfluid hydrodynamics, and some of its consequences, e.g., the possibility of a temperature wave attending second sound in the cholesteric phase; and (iii) the nematicsmectic A-smectic C multicritical point.     

Comparative substoichiometric extraction of silver with potassium salts of ethyl, propyl, butyl, pentyl and benzyl xanthates

A rapid and sensitive substoichiometric radiochemical method has been developed for the comparative extraction and quantification of silver with potassium salts of ethyl, propyl, butyl, pentyl and benzyl xanthates from hydrochloric, nitric and sulfuric acid media into chloroform. The effect of 0.1–4M H⁺ ion concentration of the respective acid on the substoichiometric extraction of silver was critically studied. The efficiency of the method developed was tested by the determination of 10–100 g silver in standard solutions with an average percentage of error better than 2. The methods developed have been utilized to determine silver content in photofilm washing collected from various photostudios in Tirupati, India.     

Crystal structure of N-m-tolyl phthalimide

N-m-tolyl phthalimide, C₁₅NO₂H₁₁ crystallizes in the space group Cc with unit cell dimensions,a=8·54(1),b=19·89(2),c = 7·59(1)A, β=114·53(1)° andZ=4.V=1173(2)A³,D _m =1·35(1),D _c = 1·344 mg.m⁻³,M _r =237 λCoK_a=1·7903A. The structure was solved byMULTAN and refined to an R-factor of 0·116 for 632 counter reflections. The molecules are held together by van der Waal’s forces. The angle between the tolyl plane and the plane through the phthalimide group is 53·4(4)°. Contribution No. 607.     

New synthesis of flavanones catalyzed by l-proline

l-Proline is utilized as an efficient organocatalyst for the synthesis of substituted flavanones and chalcones in good yields. The efficiency of the catalyst was proved with a variety of substrates ranging from electron-deficient to electron-rich aryl aldehydes and 2-hydroxyacetophenones.     

NDDO MO calculations

Three valence-only schemes based on the Roby version of NDDO MO theory, which differ only in the core-valence treatment and the choice of the basis set, have been applied to the study of molecules containing first-row atoms. Orbital energies, charge distribution, dipole moments, field gradients, and a few other one-electron molecular properties are calculated to satisfactory accuracy. The schemes appear unreliable in the prediction of barriers to internal rotation in molecules, presumably due to errors in the core contribution to the total energy. An alternative treatment is suggested.