Sentence examples for bonding of the complexes from inspiring English sources
Calculations have been carried out to determine the geometry and bonding of the complexes in the ground electronic state as well as on the excited electronic states relevant to the absorption spectra and emission spectra in an effort to obtain information on the spectral changes accompanying complexation of the receptors 1 4 with the two anions.
Although rough structures were obtained for the PI3K inhibitor complexes before the MD simulations, the refinement of the structures by these simulations clarified the hydrogen bonding patterns of the complexes.
Optimized conformations, H-bond energies and H-bond lengths of the complexes were determined.
The weak H-bond of the complex VII, the B3LYP ΔE is -2.6 kcal mol-1, which is very close to the MP2 result (-3.3 kcal mol-1).
The hydrogen bond energies of the complexes are correlated to the PA and DPE of the sites involved in interaction with water.
A particular class of compounds that once gave rise to some difficulty in the explanation of the origin of their bonding are the complexes of transition metal ions.
Combined with FTIR results, theoretical calculation results revealed the three-center hydrogen bonded structure of the complex.
The stereoregulation mechanisms involved in these styrene anionic polymerizations may be related to styrene insertion into carbon metal bonds of the 'ate' complexes with a covalent character.
It is believed that the bonding in the complexes of the later actinides is mostly ionic in character: the Fm3+ ion is expected to be smaller than the preceding An3+ ions because of the higher effective nuclear charge of fermium, and hence fermium would be expected to form shorter and stronger metal ligand bonds.
It was shown that the cooperativity factors of hydrogen bonds in the complexes of catechol with nitriles and ethers in the gas phase are approximately the same.
It was shown, that theoretically obtained cooperativity factors of hydrogen bonds in the complexes of catechol with proton acceptors are in good agreement with experimental values.
