Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...

The analysis of the 27Al and 35Cl quadrupole coupling parameters of aluminum methyl chloride dimers were carried out on the basis of the density functional theory (DFT). The available experimental values of quarupole coupling constants were compared with their calculated ones. In this investigation, the correlations were made between calculated 27Al and 35Cl nuclear quadrupole coupling constant...

density functional (dft) calculations at m05-2x/aug-cc-pvdz level were used to analyze the interactions between dimethyl sulfoxide (dmso) dimers. the structures obtained have been analyzed with the atoms in molecules (aims) and natural bond orbital (nbo) methodologies. four minima were located on the potential energy surface of the dimers. three types of interactions are observed, ch•••o, ch•••...

this work is conducted to obtain mechanical properties of microtubule. for this aim, interaction energy in alpha-beta, beta-alpha, alpha-alpha, and beta-beta dimers was calculated using the molecular dynamic simulation. force-distance diagrams for these dimers were obtained using the relation between potential energy and force. afterwards, instead of each tubulin, one sphere with 55 kda weight ...

This work is conducted to obtain mechanical properties of microtubule. For this aim, interaction energy in alpha-beta, beta-alpha, alpha-alpha, and beta-beta dimers was calculated using the molecular dynamic simulation. Force-distance diagrams for these dimers were obtained using the relation between potential energy and force. Afterwards, instead of each tubulin, one sphere with 55 KDa weight ...

the analysis of the 27al and 35cl quadrupole coupling parameters of aluminum methyl chloride dimers were carried out on the basis of the density functional theory (dft). the available experimental values of quarupole coupling constants were compared with their calculated ones. in this investigation, the correlations were made between calculated 27al and 35cl nuclear quadrupole coupling constant...

1-Pentene, respectively 1-hexene, were reacted with 13 homogeneous metallocene catalysts to give linear oligomerization products, predominantly dimers, with selectivities above 90%. The product distributions of the codimerization reactions of 1-pentene with 1-hexene reflected a binomial behaviour. Therefore, the ratio for dimers is 1:2:1 (C10:C11:C12) while the trimers (pentadecenes up to octad...