Sentence examples for bonding geometry of the from inspiring English sources

Thus, the halogen bonding geometry of the database example was transferred as accurately as possible to our small model system and the interaction was calculated as an MP2 single point.

It is likely that transformations occurring during these dehydrogenation steps are coupled to major changes in the bonding geometry of the molecules to the surface.

There was no evidence that the deuterium exchange treatment disturbed the hydrogen bond geometry of the crystalline cellulose.

The double-bond geometry of the final products was indicated as E by the magnitude of the vicinal coupling constant between the olefinic protons (15.8 Hz for ESI and 15.4 Hz for ESII).

The hydrogen-bonding geometry of the N-donors to the sulfonate group gave a mean value for the N-H...O hydrogen bond distances involving sulfonates that was slightly longer in range when compared with the carboxylate O atoms indicating that sulfonates form longer and weaker hydrogen bonds with N-donors than carboxylates.

The template-based geometric simulation approach (Wells et al., 2002 ▸; Sartbaeva et al., 2006 ▸; Wells & Sartbaeva, 2012 ▸, 2015 ▸) is a real-space simulation approach which includes both the explicitly present atoms, and a set of polyhedral template objects representing the bonding geometry of groups of atoms.

The INS technique is able to discriminate among different hydroxyl group bonding geometries on the basis of the local symmetry of the active sites.

A pool of candidate structures with varying numbers of cis bond geometries of the polyene chain (including s-cis and s-trans conformations) for the lutein and zeaxanthin molecular and fragment ions were generated and optimized at the B3LYP/G-311G B3LYP/G-311G

These chemical shifts and the Ta−O/N bond covalency were discussed based on the bonding geometry, electronegativity of the anion, and the electronegativity of dodecahedral cation.

Here, incorporation of sulfur in the γ-position changes the overall geometry by causing longer bond distances but smaller bonding angles compared to the tetrahedral chemical bond geometry of carbon.

These methods began by rationalizing the magnitude and sign of the hyperfine contact shift using insight from the bonding geometry to assess the nature of the atomic orbital overlap and therefore the extent of the electron delocalization to the NMR-active nucleus.