mechanics (MM2 force field) were used as measures of the heat of formation for the coiled conformations relative to the anti conformer for each molecule, whereas the statistical entropy differences were calculated for classes of coiled rotamers grouped by the number of gauche bonds and steric ...
clash Clash Denotes if the atom is involved in a steric clash. covalent Covalent Denotes if the atom appears to be covalently bonded. vdw_clash VdW Clash Denotes if the van der Waals radius of the atom is clashing with one or more other atoms. vdw VdW Denotes if the van der Waals radiu...
of linear polymers by applying four molecular descriptors: the sum of valence degrees (SVDe), the degree of unsaturation (DU), the relative number of ... X Jie,B Chen,Q Zhang,... - 《Polymer》 被引量: 103发表: 2004年 Chain-breaking phenolic antioxidants: steric and electronic effects ...
A calculation is reported of the low-energy spectra of odd-odd T1 isotopes. The method we apply is a simplified version of a theory first suggested to trea... A.,Fubini,N.,... - 《IL Nuovo Cimento A》 被引量: 3发表: 1970年 A number conserving calculation of the nuclear spectra of...
We have investigated how different properties change as the number of CI states increases for a water molecule. The experimental geometry of gaseous water was used with RO–H = 0.957 Å and αHOH = 104.474 degrees.65 For these simulations, the system is oriented in the xy-plane with the ...
acomplementarity of steric and physicochemical properties. 位和物理化学的物产互补性。 [translate] aNew hybrid cloud technologies 新的杂种云彩技术 [translate] a在他的帮助下,我的学习成绩得以提高 Under his help, my academic record can enhance [translate] aWhat did this twice-decorated, [translate] ...
We anticipate potential steric clashes inside DNA for the qA compounds that have large substituents in positions 1 and 4. Although some of them might have excellent fluorescent properties the potential of perturbing the DNA structure might exclude them from further studies as FBAs. ...
Presumably the reactivity of these o-iodoanilines was reduced by the steric hindrance imposed by the neighboring substituents result- ing in competing reactions becoming more predominant. Changing the solvent to acetonitrile/water (19:1) resulted in excellent conversion of o-iodoanilines 5e and 5h-...
8-hydroxyquinolineselectivity of chelationchelation processsteric hindrancesstabilityNo Abstract available for this article.doi:10.1007/BF00754146Z. A. StarikovaI. N. PolyakovaV. G. DashevskiiKluwer Academic Publishers-Plenum PublishersJournal of Structural Chemistry...
The reactivity ratios of the monomers have been computed by using the Kelen-T眉dos equation. The results have been discussed taking into account the inductive, resonance, and steric effects of the substituents.doi:10.1002/app.1992.070450412P. L. Nayak...