Phenylacetylene as a gas phase sliding balance for solvating alcohols

Abstract

The preferred OH docking site in phenylacetylene can be controlled by chemical tuning between phenyl and acetylenic OH⋯π

Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds

“…9), but the sample size is far too small to allow for firm conclusions, although this matches growing evidence from intermolecular energy balances. 109,110 The overall performance for energies is very similar for the three methods D E 2 ð8; QÞ ¼ 1:0ð1Þ .…”

Three-dimensional docking of alcohols to ketones: an experimental benchmark based on acetophenone solvation energy balances

“…An automated statistical evaluation of band integral ratios was used. 11 The main parameters entering this evaluation are the positions of the band maxima and -particularly important in the case of spectral overlap -a uniform but statistically varied bandwidth for such absorption signals (here chosen at (3.0 AE 0.5) cm À1 ).…”

Understanding benzyl alcohol aggregation by chiral modification: the pairing step

“…These lead to two transitions in the OH stretching region with substantial IR as well as Raman activity, whose measured relative intensities can be compared with predictions. Experimental relative intensities and their uncertainties are evaluated by integration with a Monte Carlo approach 44 which accounts for ambiguity from integration width and noise level.…”