Solvent effects on optical rotation: On the balance between hydrogen bonding and shifts in dihedral angles
S Haghdani, BH Hoff, H Koch… - The Journal of Physical …, 2017 - ACS Publications
… model hydrogen bonds between the solute and the solvent … , we investigate solvent effects
on the optical rotations using … ) and explicit solvent effects on the optical rotations. The CAM-…
on the optical rotations using … ) and explicit solvent effects on the optical rotations. The CAM-…
Solvent Effects on the Barrier to C−N Bond Rotation in N,N-Dimethylaminoacrylonitrile
PR Rablen, DA Miller, VR Bullock… - Journal of the …, 1999 - ACS Publications
… rotation about a conjugated C−N bond, to see whether a similar pattern would emerge in the
solvent effects … to C−N bond rotation in DMAAN in a variety of solvents would compare to the …
solvent effects … to C−N bond rotation in DMAAN in a variety of solvents would compare to the …
Computational Analysis of the Solvent Effect on the Barrier to Rotation about the Conjugated C−N Bond in Methyl N,N-Dimethylcarbamate
PR Rablen - The Journal of Organic Chemistry, 2000 - ACS Publications
… From this perspective, the lack of a solvent effect on the rate of bond rotation in carbamates
… quadratic equation predicts that the solvent effect on bond rotation should be somewhat less …
… quadratic equation predicts that the solvent effect on bond rotation should be somewhat less …
Solvent effects on the thioamide rotational barrier: An experimental and theoretical study
KB Wiberg, DJ Rush - Journal of the American Chemical Society, 2001 - ACS Publications
… solvent effects on the barrier to C−N bond rotation is of some importance. This barrier has
been investigated both experimentally and theoretically. We have determined the activation …
been investigated both experimentally and theoretically. We have determined the activation …
Solvent Effects on the Barrier to C−N Bond Rotation in N,N-Dimethylaminoacrylonitrile: Modeling by Reaction Field Theory and by Monte Carlo Simulations
PR Rablen, SA Pearlman, DA Miller - Journal of the American …, 1999 - ACS Publications
… absolute magnitude of the solvent effects by about 1.5 kcal/… methodology, 27 predicting a
solvent effect of 1.0 kcal/mol in … solvent effects on rotation about the conjugated C−N bond of …
solvent effect of 1.0 kcal/mol in … solvent effects on rotation about the conjugated C−N bond of …
Solvent Effects on the Optical Rotation of (S)-(−)-α-Methylbenzylamine
AT Fischer, RN Compton, RM Pagni - The Journal of Physical …, 2006 - ACS Publications
… solvents' capabilities to give and accept hydrogen bonds from MBA. In this study, the specific
rotation was fit using the solvent … −Taft solvent parameters, is the observed specific rotation, …
rotation was fit using the solvent … −Taft solvent parameters, is the observed specific rotation, …
Solvent effects on hydrogen bonding and rotation barriers in α-alkyl-substituted 2-alkoxybenzyl alcohols
JS Lomas, A Adenier - Journal of the Chemical Society, Perkin …, 2001 - pubs.rsc.org
… Very similar solvent effects on equilibrium constants and rotation barriers are found … rotation
barriers in alcohols 3 and 9 clearly show that solvent hydrogen bonding has little or no effect …
barriers in alcohols 3 and 9 clearly show that solvent hydrogen bonding has little or no effect …
DFT computational studies on rotation barriers, tautomerism, intramolecular hydrogen bond, and solvent effects in 8‐hydroxyquinoline
AE Shchavlev, AN Pankratov… - International journal of …, 2006 - Wiley Online Library
… the above reaction system in different solvents. There is some … Theoretical investigation of
solvent effect on the structure … and to study the effects of different solvents on the stability by …
solvent effect on the structure … and to study the effects of different solvents on the stability by …
Theoretical study of solvent effects on the intramolecular charge transfer of a hemicyanine dye
X Cao, RW Tolbert, JL McHale… - The Journal of Physical …, 1998 - ACS Publications
… polar solvents the rotation about the central double bond is … point out the importance of
solvent effects on the excited-state … in different solvents, which reflects the importance of solvent …
solvent effects on the excited-state … in different solvents, which reflects the importance of solvent …
Solvent effects. 1. The mediation of electrostatic effects by solvents
… solvent effects on the conformationalequilibrium of 1,2-dichloroethaneand furfural are in good
agreement with experiments. The rotational barriers … such as hydrogen bonding and donor-…
agreement with experiments. The rotational barriers … such as hydrogen bonding and donor-…
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