It is demonstrated that unique and simple analytical functions are justified for the atomic charge dependences q of the T (T = Al, P) and O atoms of aluminophosphates (AlPOs) using DFT calculations with several basis sets, starting from STO-3G to 3-21G and 6-21G**. Three internal (bonds, angles, ...) coordinates for the charge dependences of the T atoms and four coordinates for the O are suffic...

Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers Ho@C 82 under high-temperature synthetic conditions are computed using Gibbs energy based on characteristics from density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B3LYP/6-31G* energetics). Two major species predicted, Ho@ C 2 v ; 9-C and s ( c ); 6-C , with rather comparable supposed temp...

The conformational space of C a-L-fucose was searched by the MM2*-SUMM 4 molecular mechanics conformational search technique. The molecular geometries of the first 17 structures of lowest energy were analyzed at the HFr3]21G, Ž . Ž . 6]31G d , and generalized gradient approximation GGA DFT levels of theory. Q 1997 by John Wiley & Sons, Inc.

The cycloaddition of 4-methoxycarbonyl-2(1H)-pyridones to silyloxydienes gave isoquinolone derivatives in reasonable yields. Furthermore, the cycloaddition of 6-methoxycarbonyl-2(1H)-pyridones to 2,3-dimethyl-1,3-butadiene produced cycloadducts (isoquinolone and quinolone derivatives) and double cycloadducts (phenanthridone derivatives). The activation energies using Gaussian 98 with RHF/3-21G ...

PURPOSE To describe an intravitreal injection technique using a commercially available 29-gauge insulin needle syringe (29GN syringe) and a 21-gauge (G) needle, comparing compound waste associated with this technique application and the one described in ranibizumab (Lucentis) kit instructions. METHODS Ten 0.3 ml doses of distilled water were aspirated using the 29GN syringe and 21G needle (PT...

Glycine, Alanine and Valine are taken as amino acids with an equal polar head and with the difference in the length of hydrocarbon chains. The structural optimizations show the results of the isolated Glycine, Alanine and Valine in the gases phase, at the Hartree-Fock level by means of STO-3G,3-21G, 6-31G and 6-31+G basis sets. The calculations were performed for the ten (1-10) solvents using P...

Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers Eu@C 88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The predict coexistence isomers, in agreement with extraction a polar solvent, offer possible explanatio...

In this study, polypyrrole was deposited on the aluminium in different anions (C N Cr DBS–). The contribution of anions to formation of polypyrrole film was investigated by using cyclic voltammetry (CV) technique. The effect of polypyrrole film on the corrosion of aluminium was searched in 0.1 M HCI solution by using potentiostatic method. For this purpose, polarization curves were obtained, co...

= A bs t r ac t = Partial ureteral obstruction in rats has been usually created by implanting the mid ureter into the psoas muscle. However, this method does not allow us to choose the obstruction site or the degree of obstruction. On the other hand, the extrinsic stent insertion method needs highly sophisticated operation skill. Hence, we tried t o make a new experimental model using a bisecte...

Previously, we reported a reliable DU8 method for natural bond orbital (NBO)-aided parametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. As sophisticated NMR experiments for precise measurements of carbon-proton SSCCs are becoming more user-friendly and broadly utilized by the organic chemistry community to...