Conformational analysis of small molecules: NMR and quantum mechanics calculations

CF Tormena - Progress in nuclear magnetic resonance spectroscopy, 2016 - Elsevier
This review deals with conformational analysis in small organic molecules, and describes
the stereoelectronic interactions responsible for conformational stability. Conformational …

Ligand-based fluorine NMR screening: principles and applications in drug discovery projects

C Dalvit, A Vulpetti - Journal of medicinal chemistry, 2018 - ACS Publications
Ligand-based fluorine NMR screening has gained popularity in drug discovery projects
during the past decade and has become a powerful methodology to produce high quality …

Transparent, water-stable, cellulose nanofiber-based packaging film with a low oxygen permeability

JK Kim, B Choi, J Jin - Carbohydrate polymers, 2020 - Elsevier
Herein, we report on a transparent, water-stable, high oxygen barrier packaging film made
from a combination of cellulose nanofiber (CNF) and a fluoropolymer (FP) coating …

Weak intermolecular hydrogen bonds with fluorine: detection and implications for enzymatic/chemical reactions, chemical properties, and ligand/protein fluorine NMR …

C Dalvit, A Vulpetti - Chemistry–A European Journal, 2016 - Wiley Online Library
It is known that strong hydrogen‐bonding interactions play an important role in many
chemical and biological systems. However, weak or very weak hydrogen bonds, which are …

Modulation of the H-bond basicity of functional groups by α-fluorine-containing functions and its implications for lipophilicity and bioisosterism

Y Zafrani, G Parvari, D Amir… - Journal of Medicinal …, 2021 - ACS Publications
Modulation of the H-bond basicity (p K HB) of various functional groups (FGs) by attaching
fluorine functions and its impact on lipophilicity and bioisosterism considerations are …

The hydrogen bond between N—H or O—H and organic fluorine: favourable yes, competitive no

R Taylor - Acta Crystallographica Section B: Structural Science …, 2017 - journals.iucr.org
A study was made of X—H⋯ F—C interactions (X= N or O) in small-molecule crystal
structures. It was primarily based on 6728 structures containing X—H and C—F and no atom …

Hydrogen bond acceptor propensity of different fluorine atom types: an analysis of experimentally and computationally derived parameters

A Vulpetti, C Dalvit - Chemistry–A European Journal, 2021 - Wiley Online Library
The propensity of organic fluorine acting as a weak hydrogen bond acceptor (HBA) in
intermolecular and intramolecular interactions has been the subject of many experimental …

Influence of Alcohol β‐Fluorination on Hydrogen‐Bond Acidity of Conformationally Flexible Substrates

J Graton, G Compain, F Besseau… - … A European Journal, 2017 - Wiley Online Library
Rational modulations of molecular interactions are of significant importance in compound
properties optimization. We have previously shown that fluorination of conformationally rigid …

Discovery of novel acetylcholinesterase inhibitors by virtual screening, in vitro screening, and molecular dynamics simulations

CJ van der Westhuizen, A Stander… - Journal of Chemical …, 2022 - ACS Publications
Alzheimer's disease is the most common neurodegenerative disease and currently poses a
significant socioeconomic problem. This study describes the uses of computer-aided drug …

Difluoromethylation of Alkyl Bromides and Iodides with TMSCF2H

H Zhao, C Lu, S Herbert, W Zhang… - The Journal of Organic …, 2021 - ACS Publications
We describe, for the first time, two protocols for direct difluoromethylation of unactivated alkyl
bromides and iodides. Reactions of alkyl iodides with TMSCF2H were mediated by a copper …