Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

T Giovannini, G Del Frate, P Lafiosca… - Physical Chemistry …, 2018 - pubs.rsc.org
… In the next section the computational protocol for the calculation of vibrational spectra with …
of (L)-methyl lactate and (S)-glycidol is reported, with a particular emphasis on the comparison …

High-resolution spectroscopic studies of complexes formed by medium-size organic molecules

M Becucci, S Melandri - Chemical Reviews, 2016 - ACS Publications
… , in the rotational spectra, the signature of internal rotation of CF … gives rise to the vibrational
spectrum of a selected isomer, the … Moving toward increasing complexity, glycidol (GLD) is an …

Copolymerization kinetics of glycidol and ethylene oxide, propylene oxide, and 1, 2-butylene oxide: from hyperbranched to multiarm star topology

D Leibig, J Seiwert, JC Liermann, H Frey - Macromolecules, 2016 - ACS Publications
… , latent AB 2 monomer glycidol with the common epoxide monomers EO, PO, and BO in
deuterated dimethyl sulfoxide by in situ 1 H NMR spectroscopy. From the monomer consumption …

Insights into the role of RAHB and IHB interactions for the structure-Activity relationship of caged xanthone Morellic Acid: Spectroscopic and DFT exploration …

SV Aswathy, IH Joe, KB Rameshkumar… - Journal of Molecular …, 2024 - Elsevier
… The vibrational spectra were recorded, and the wavenumbers were comprehensively assigned
using Potential Energy Distribution with a scaled quantum mechanical force field. Natural …

Electronic Structure Calculations of Weak Intermolecular Interactions

R Hemmati - 2021 - search.proquest.com
… it is not limited to spectroscopy and rotational spectra of PO dimers. … It is called glycidol
(oxiranemethanol) with the formula … rotamers of glycidol are distinguished by the rotation of the OH …

Synthesis, characterization, spectroscopic studies, DFT and molecular docking analysis of N4, N4′-dibutyl-3, 3′-diaminobenzidine

V Vijayakumar, A Prabakaran, N Radhakrishnan… - Journal of Molecular …, 2019 - Elsevier
… FT-IR spectrum was logged onto a Bruker Vector 22 FT-IR spectrophotometer in the region
of 4000-400 cm −1 using a KBr pellet technique. A study of the UV absorption spectrum of N …

[图书][B] Comparing Pyrolyses of D-Xylose, D-Arabinose, and L-Fucose

A Jain - 2020 - search.proquest.com
Pyrolysis products and kinetics were compared for pyran structures of arabinose, fucose, and
xylose because of their small but potentially significant structural differences. We proposed …