Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems
The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …
study of such interactions offers insights into various physicochemical phenomena. Some …
Molecular tailoring approach for the estimation of intramolecular hydrogen bond energy
Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological
processes. Theoretical methods can reliably estimate the intermolecular HB energies …
processes. Theoretical methods can reliably estimate the intermolecular HB energies …
Intramolecular hydrogen bond energy and its decomposition—O–H∙∙∙ O interactions
SJ Grabowski - Crystals, 2020 - mdpi.com
The method to calculate the energy of intramolecular hydrogen bond is proposed and tested
for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations …
for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations …
Bader's Topological Bond Path Does Not Necessarily Indicate Stabilizing Interaction—Proof Studies Based on the Ng@[3n]cyclophane Endohedral Complexes
M Jabłoński - Molecules, 2023 - mdpi.com
According to Bader's quantum theory of atoms in molecules (QTAIM), the simultaneous
presence of a bond path and the corresponding bond critical point between any two atoms is …
presence of a bond path and the corresponding bond critical point between any two atoms is …
On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds
Resonance-assisted hydrogen bonds (RAHB) are intramolecular contacts that are
characterised by being particularly energetic. This fact is often attributed to the delocalisation …
characterised by being particularly energetic. This fact is often attributed to the delocalisation …
Probing intramolecular interactions using molecular electrostatic potentials: Changing electron density contours to unveil both attractive and repulsive interactions
G Roos, JS Murray - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
We focus on intramolecular interactions, using the electrostatic potential plotted on iso-
density surfaces to lead the way. We show that plotting the electrostatic potential on varying …
density surfaces to lead the way. We show that plotting the electrostatic potential on varying …
Density functional theory study of the interplay between cation–π and intramolecular hydrogen bonding interactions in complexes involving methyl salicylate with Li+ …
M Pirgheibi, M Mohammadi… - … and Theoretical Chemistry, 2021 - Elsevier
In the present study, the DFT (density functional theory) calculations are performed to gauge
the effect of cation-π and intramolecular hydrogen bond (IMHB) interactions on each other in …
the effect of cation-π and intramolecular hydrogen bond (IMHB) interactions on each other in …
Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and (Z) …
AV Afonin, D Rusinska-Roszak - Molecules, 2023 - mdpi.com
The energies of the O− H∙∙∙ O= C intramolecular hydrogen bonds were compared
quantitatively for the series of ortho-disubstituted benzenes and Z-isomers of olefins via a …
quantitatively for the series of ortho-disubstituted benzenes and Z-isomers of olefins via a …
Quantifying the intrinsic strength of C–H⋯ O intermolecular interactions
It has been recognized that the C–H⋯ O structural motif can be present in destabilizing as
well as highly stabilizing intermolecular environments. Thus, it should be of interest to …
well as highly stabilizing intermolecular environments. Thus, it should be of interest to …
Correlation of Dielectric Properties with Structure and H-Bonding for Liquids
A study focused on the correlation among dielectric properties, molecular structure, and H-
bonding is presented using liquid formamides with increasing carbon chain lengths as a …
bonding is presented using liquid formamides with increasing carbon chain lengths as a …