[HTML][HTML] The Pnictogen bond: the covalently bound arsenic atom in molecular entities in crystals as a Pnictogen bond donor

A Varadwaj, PR Varadwaj, HM Marques, K Yamashita - Molecules, 2022 - mdpi.com
In chemical systems, the arsenic-centered pnictogen bond, or simply the arsenic bond,
occurs when there is evidence of a net attractive interaction between the electrophilic region …

Definition of the tetrel bond

PR Varadwaj, A Varadwaj, HM Marques… - …, 2023 - pubs.rsc.org
This paper proposes a definition of the term “tetrel bond” based on the evidence
documented in the current literature. It lists the donors, acceptors, as well as related …

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

K Arulaabaranam, S Muthu, G Mani, ASB Geoffrey - Heliyon, 2021 - cell.com
Abstract Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on
molecular structure and on energy are implemented using the 6-311++ G (d, p) basis set by …

Definition of the Halogen Bond (IUPAC Recommendations 2013): A Revisit

PR Varadwaj, A Varadwaj, HM Marques… - Crystal Growth & …, 2024 - ACS Publications
This Article revisits the “Definition of the Halogen Bond (IUPAC Recommendations
2013)”[Desiraju, GR Pure Appl. Chem. 2013, 85 (8), 1711–1713], recommendations that fail …

[HTML][HTML] Is the fluorine in molecules dispersive? Is molecular electrostatic potential a valid property to explore fluorine-centered non-covalent interactions?

A Varadwaj, HM Marques, PR Varadwaj - Molecules, 2019 - mdpi.com
Can two sites of positive electrostatic potential localized on the outer surfaces of two
halogen atoms (and especially fluorine) in different molecular domains attract each other to …

[HTML][HTML] Tetrel bonding in anion recognition: A first principles investigation

PR Varadwaj - Molecules, 2022 - mdpi.com
Twenty-five molecule–anion complex systems [I4Tt··· X−](Tt= C, Si, Ge, Sn and Pb; X= F, Cl,
Br, I and At) were examined using density functional theory (ωB97X-D) and ab initio (MP2 …

π-Hole Halogen Bonds Are Sister Interactions to σ-Hole Halogen Bonds

PR Varadwaj, HM Marques, A Varadwaj… - Crystal Growth & …, 2024 - ACS Publications
Halogen's σ-hole interactions are found throughout the chemical, biological, and crystal
engineering literature. These interactions are directional and may be of van der Waals type …

The pnictogen bond forming ability of bonded bismuth atoms in molecular entities in the crystalline phase: a perspective

PR Varadwaj, A Varadwaj, HM Marques… - …, 2023 - pubs.rsc.org
Thousands of crystal structures containing bismuth have been deposited in various crystal
structure databases since late last century; in many, a covalently or coordinately bonded …

Can an entirely negative fluorine in a molecule, viz. perfluorobenzene, interact attractively with the entirely negative site (s) on another molecule (s)? Like liking like!

A Varadwaj, PR Varadwaj, BY ** - RSC Advances, 2016 - pubs.rsc.org
We present in this study the possibility of the formation of attractive intermolecular
interactions between various entirely negative sites localized on a variety of atoms in …

On the molecular and supramolecular properties of N, N′-disubstituted iminoisoindolines: synthesis, spectroscopy, X-ray structure and Hirshfeld surface analyses …

RS Bitzer, LC Visentin, M Hörner… - Journal of Molecular …, 2017 - Elsevier
Supramolecular studies of iminoisoindoline-derived compounds have been prompted by
their biological and photophysical properties. In this article, we report the synthesis …