The analysis of electron densities: from basics to emergent applications

D Koch, M Pavanello, X Shao, M Ihara… - Chemical …, 2024 - ACS Publications
The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Control of molecular conformation and crystal packing of biphenyl derivatives

B Landeros‐Rivera, J Hernández‐Trujillo - ChemPlusChem, 2022 - Wiley Online Library
This Review presents a discussion of the conformation of biphenyl derivatives in different
chemical environments. The interplay between aromatic stabilization and steric repulsion …

Planar in Brooker's mode and twisted in Reichardt's mode: defying the steric forces in biphenyl types of zwitterionic systems through metameric resonance …

S Sitha - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
To be planar or to be twisted at the bridge junctions in biphenyls or biaryl types of molecular
systems depends on two conflicting forces:(1) steric repulsions (destabilizations) and (2) …

A unified molecular‐wide and electron density based concept of chemical bonding

I Cukrowski - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Chemical bonding is at heart but, not being a quantum mechanical‐defined physical
property of a system, is a subject of endless and often fruitless debates. Having so many and …

Bifonazole caffeate: The first molecular salt of bifonazole with enhanced biopharmaceutical property based on experiments and quantum chemistry research

FZ Bu, SS Meng, LY Wang, ZY Wu, YT Li - Spectrochimica Acta Part A …, 2024 - Elsevier
In order to make novel breakthroughs in molecular salt studies of BCS class-IV antifungal
medication bifonazole (BIF), a salification-driven strategy towards ameliorating attributes …

All‐body concept and quantified limits of cooperativity and related effects in homodromic cyclic water clusters from a molecular‐wide and electron density‐based …

I Cukrowski, S Zaaiman, S Hussain… - Journal of …, 2024 - Wiley Online Library
We strongly advocate distinguishing cooperativity from cooperativity‐induced effects. From
the MOW e D‐based approach, the origin of all‐body cooperativity is synonymous with …

Functional Group Variation in tert‐Butyldiphenylsilanes (TBDPS): Syntheses, Reactivities, and Effects on the Intermolecular Interaction Pattern in the Molecular …

JO Bauer, NA Espinosa‐Jalapa… - European Journal of …, 2021 - Wiley Online Library
We present the preparation of tert‐butyldiphenylsilanes differing in one functional group.
The molecular structures of the phenyl (3), methoxy (4), and amino derivatives (5) were …

From Weak Interactions to Strong Affinity: Deciphering the Streptavidin-Biotin Interaction through NMR and Computational Analysis

AL Ptaszek, S Kratzwald, F Sagan, M Migotti… - bioRxiv, 2024 - biorxiv.org
Understanding weak interactions in protein-ligand complexes is essential for advancing
drug design. Here, we combine experimental and quantum mechanical approaches to study …

Cooperativity and intermolecular hydrogen bonding in donor‐acceptor complexes of phenol and polyhydroxybenzenes

JS Lomas, RE Rosenberg - Journal of Physical Organic …, 2023 - Wiley Online Library
Cooperativity between intermolecular and intramolecular hydrogen bonds is an important
factor determining the strength of donor‐acceptor complexes. Its impact in poly‐1, 2‐diols …

Coordination polymers fabricated from Cd (NO 3) 2 and N, N′, O-pincer-type isonicotinoylhydrazone-based polytopic ligands–an insight from experimental and …

G Mahmoudi, FA Afkhami, AA Khandar, JM White… - …, 2022 - pubs.rsc.org
Three cadmium (II) coordination polymers, namely {[Cd (HLI)(NO3) 2]· 0.5 MeOH} n (1),{[Cd
(HLII)(NO3) 2]· EtOH} n (2), and [Cd2 (LII) 2 (NO3) 2] n (3), have been self-assembled from …