in this study, geometrical optimizations of clonidine drug were carried out with the hf/6-31g basissets .then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150a. weuse chem office software and hyper chem at the end data will be presented as tables and figs.simulation was done in mm+, amber and opls force fields by monte carlo method. threeimportant energy par...

a pvc membrane ni(ii) ion selective electrode has been constructed using (1e,2e)-bis(2-aminophenyl)n'1,n'2-dihydroxyethanebis as membrane carrier. the electrode exhibited a goodpotentiometric response for ni(ii) over a wide concentration range 1.0×10-4 to 1.0×10-1m with aslope of 29.4±0.5 mv/decade a and a working ph range of 6.5-9.0. it had a fast response time of≤20s. the best perfo...

The desymmetrisation of 1,4-difuran-2-ylbutane-1,4-diol by Sharpless asymmetric oxidation gave the corresponding desymmetrised product in > 96% ee. However, the product existed as a mixture of two interconverting isomers, both of which were mixtures of anomers. The product could be trapped in high yield with a range of reagents to give stable adducts with embedded pyran-3-one, 1,6-dioxaspiro[4....

Full geometry optimizations using the PM3, AMl, 3-21G*/HF and 6-31G*/HF levels of theory were conducted on the syn and anti conformations of cyclic 3’,5’-adenosine monophosphate (CAMP). Comparison of the anti crystal structures with the semiempirical and ab initio results revealed that the ab initio results agree well with the experimental results. The results of semiempirical calculations are ...

using the gaussian 2003 software and mp2/ 6–311 ++ g** method for he: he, ne:ne andmp2/6-31g method for ar: ar, kr: kr and hf/sto-3g method for xe: xe, the optimizedinteraction energies between two like atoms of rare gases (he, ne, ar, kr and xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the lennard – jo...

As proporções dos confôrmeros axial-equatorial do N,N-dimetilcarbamato de cicloexila foram determinadas, pela primeira vez, pelo método de Eliel, pela ressonância magnética nuclear dinâmica(RMND) de 1H e de 13C e foram comparados com resultados obtidos através de cálculos teóricos. Pelo método de Eliel foram utilizados pelo menos cinco parâmetros experimentais independentes, em CCl4, CDCl3 e CD...

Reactions among the monoto polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6-31G∗ methods. The C28 (D2) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates ...

Quantum mechanical calculations have been carried out to investigate the structural properties and the interaction between water molecules and silanol groups on the surface of silicalite-1. The (010) surface, which is perpendicular to the straight channel, has been selected and represented by three fragments taken from different parts of the surface. Calculations have been performed using diffe...