Sentence examples for internal rotation barriers from inspiring English sources

Predictive performance of the internal rotation barriers as well as the molecular volume and dipole and quadrupole momenta have been assessed through comparison with the experimental Tg value for the title compounds.

They also show high Tg due to high internal rotation barrier originated from large pyrene group.

They also show stable spectra even annealed due to the high internal rotation barrier originated from pyrene.

A new program is described for fitting rotation torsion energy levels in molecules like toluene, in which the frame (C6H5) has C2v symmetry and the methyl top has C3v symmetry, i.e., for molecules where the internal rotation barrier is expanded in cos6nα, where α is the internal rotation angle and n = 1,2,….

The internal rotation barrier of the vinyl moiety has been also calculated and a conformational analysis has been afforded in detail through different energy factorization schemes, i.e., the total kinetic and potential scheme and that provided by the NBO theory.

The other internal rotation barrier at φ = 90 (270)° is due to the disturbance of the uniform system of π-conjugated bonds of the benzothiazole and aminobenzoyl rings.

The difference in energy of the two conformers was computed to be <0.5 kcal mol−1 with a sizable internal rotation barrier (twofold rotor with a 12 kcal mol−1 barrier, see the Supporting Information).

The arm was then rotated in internal rotation.

Torsional splittings occurred for each rotational transition due to the internal rotation of the acetyl methyl group with a barrier height of approximately 100 cm−100

Articular damage patterns were asymmetrically rotated on both inserts, consistent with femoral internal rotation (tibial external rotation) of the right TKA and femoral external rotation (tibial internal rotation) of the left TKA.

I examined him and all movements of his shoulder (abduction, internal rotation and external rotation) are limited due to pain.