Hydrogen atoms can be located accurately and precisely by x-ray crystallography

M Woińska, S Grabowsky, PM Dominiak, K Woźniak… - Science …, 2016 - science.org
Precise and accurate structural information on hydrogen atoms is crucial to the study of
energies of interactions important for crystal engineering, materials science, medicine, and …

Glycine: The gift that keeps on giving

E Boldyreva - Israel Journal of Chemistry, 2021 - Wiley Online Library
Glycine is a small molecule. It cannot change its conformation and is achiral. Despite the
apparent simplicity, glycine shows endless diversity in its behavior over many phenomena. It …

A guided tour through modern charge density analysis

C Gatti, P Macchi - Modern Charge-Density Analysis, 2011 - Springer
A concise summary is provided on the basic aspects of charge density (CD) analysis and an
overview of the charge density research and developments over the last 10 years. A glimpse …

Experimental evidence for 'carbon bonding'in the solid state from charge density analysis

SP Thomas, MS Pavan, TNG Row - Chemical Communications, 2014 - pubs.rsc.org
The validity of the newly proposed 'carbon bonding', an interaction where a carbon atom
acts as an electrophilic site towards a variety of nucleophiles, has been investigated in the …

The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5) Mn (CO …

LJ Farrugia, C Evans, D Lentz… - Journal of the American …, 2009 - ACS Publications
Experimental charge densities for (C5H5) Mn (CO) 3 (2),(η6-C6H6) Cr (CO) 3 (3), and (E)-
{(η5-C5H4) CF CF (η5-C5H4)}(η5-C5H5) 2Fe2 (4) have been obtained by multipole …

[PDF][PDF] Contributions of charge-density research to medicinal chemistry

B Dittrich, CF Matta - IUCrJ, 2014 - journals.iucr.org
This article reviews efforts in accurate experimental charge-density studies with relevance to
medicinal chemistry. Initially, classical charge-density studies that measure electron density …

Unusually short chalcogen bonds involving organoselenium: insights into the Se–N bond cleavage mechanism of the antioxidant ebselen and analogues

SP Thomas, K Satheeshkumar… - … A European Journal, 2015 - Wiley Online Library
Structural studies on the polymorphs of the organoselenium antioxidant ebselen and its
derivative show the potential of organic selenium to form unusually short Se⋅⋅⋅ O …

Nature of Cl··· Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry

VR Hathwar, TNG Row - The Journal of Physical Chemistry A, 2010 - ACS Publications
The experimental charge density distribution in three compounds, 2-chloro-3-quinolinyl
methanol, 2-chloro-3-hydroxypyridine, and 2-chloro-3-chloromethyl-8-methylquinoline, has …

Experimental validation of 'pnicogen bonding'in nitrogen by charge density analysis

S Sarkar, MS Pavan, TNG Row - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
Experimental validation of ‘pnicogen bonding’ in nitrogen by charge density analysis - Physical
Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/C4CP04690K Royal Society of …

S⋯ O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide

SP Thomas, D Jayatilaka, TNG Row - Physical Chemistry Chemical …, 2015 - pubs.rsc.org
Experimental charge density analysis combined with the quantum crystallographic
technique of X-ray wavefunction refinement (XWR) provides quantitative insights into the …