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
We present a computational methodology based on a polarizable Quantum Mechanical
(QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical …

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
Abstract N 4, N 4′-dibutyl-3, 3′-diaminobenzidine target molecules were fashioned and
characterized using analytical (UV, NMR, FT-IR, Mass, and CHNS analysis) methods …

Molecular layer deposition of aluminum alkoxide polymer films using trimethylaluminum and glycidol

Y Lee, B Yoon, AS Cavanagh, SM George - Langmuir, 2011 - ACS Publications
Molecular layer deposition (MLD) of aluminum alkoxide polymer films was examined using
trimethlyaluminum (TMA) and glycidol (GLY) as the reactants. Glycidol is a high vapor …

Polyglycerol-based polymer network films for potential biomedical applications

D Ekinci, AL Sisson, A Lendlein - Journal of Materials Chemistry, 2012 - pubs.rsc.org
Synthetic polymeric materials are established as being central to many modern approaches
to medical treatments such as biomaterial induced tissue regeneration or drug eluting …

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
Copolymerization of established epoxide monomers with glycidol (G) is a key reaction to
prepare branched or hyperbranched polyethers. The kinetics of the multibranching anionic …

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 current study elaborates on experimental and simulated methods using density
functional theory (DFT) to analyze the structure, electronic characteristics, and vibrational …

[PDF][PDF] 甘油碳酸酯合成方法概述

陈松丛, 赵应伟, 刘建华, 夏春谷 - 分子催化, 2012 - jmcchina.org
甘油碳酸酯(glycerolcarbonate, 4 hydroxymeth yl 1, 3 dioxolan 2 one),
又称为碳酸甘油酯, 4 羟甲基 2 羰基 1, 3 二氧戊环, 主要用作反应中间体和溶剂 …

Synthesis of Acrylate‐Functionalized Polyglycerols and an Investigation of their UV Curing Behaviors

AR You, JY Kim, SW Ryu - ChemistrySelect, 2023 - Wiley Online Library
In this study, hyperbranched polyglycerol (HPG) is synthesized via ring‐opening
polymerization of a glycidol monomer. An epoxy group is introduced at the end of HPG …

Photoelectrochemical effects of hyperbranched polyglycerol in gel electrolytes on the performance of dye-sensitized solar cells

CH Ahn, JD Jeon, SY Kwak - Journal of Industrial and Engineering …, 2012 - Elsevier
A gel electrolyte containing hyperbranched polyglycerol (HPG) was prepared for use in dye-
sensitized solar cells (DSSCs) applications, and the effects of HPG on DSSCs performance …

Simulations on the structure, vibrations and electronic properties of 1, 2–epoxy–3–phenoxy propane and 1, 2–epoxy–3–(p–tolyloxy) propane by FT–IR, FT–Raman, FT …

V Arjunan, R Anitha, S Thirunarayanan… - Chemical Data Collections, 2017 - Elsevier
Complete structural, electronic and vibrational properties of 1, 2–epoxy–3–phenoxy propane
(EPOP) and 1, 2–epoxy–3–(p–tolyloxy) propane (ETOP) molecules have been investigated …