Back to search results

Electronegativity of atoms in molecules

SND-ID: 2021-276

Creator/Principal investigator(s)

Stefano Racioppi - Chalmers University of Technology orcid

Martin Rahm - Charlmers University of Technology orcid

Description

The purpose of this study is to investigate electronegativity and charges of atoms in molecules. These properties have been obtained from topological analyses of the real space representation of the electron energy density. This dataset includes cartesian coordinates as output from molecular calculations done using ADF, at the LC-BLYP/ATZ2P level of theory. A complete set of outputs files is provided for one example molecule, ammonia, NH3. The NH3 example set also contains files (of the type .cube) used for the topological analysis.

Language

English

Research principal, contributors, and funding

Research principal

Chalmers University of Technology

Responsible department/unit

Institution of Chemistry and Chemical Engineering

Protection and ethical review

Data contains personal data

No

Method and time period
Geographic coverage
Topic and keywords

Research area

Theoretical Chemistry (The Swedish standard of fields of research 2011)

Keywords

small molecules, electronegativity, adf

Publications

Racioppi, S. and Rahm, M. (2021), In Situ Electronegativity and the Bridging of Chemical Bonding Concepts. Chem. Eur. J.. Accepted Author Manuscript. https://doi.org/10.1002/chem.202103477
DOI: https://doi.org/10.1002/chem.202103477

If you have published anything based on these data, please notify us with a reference to your publication(s). If you are responsible for the catalogue entry, you can update the metadata/data description in DORIS.

Dataset
Electronegativity of atoms in molecules

Download data

NH3.zip (325.92 MB)

Associated documentation

Version 1

Citation

Stefano Racioppi, Martin Rahm. Chalmers University of Technology (2021). Electronegativity of atoms in molecules. Swedish National Data Service. Version 1. https://doi.org/10.5878/k4b7-yw31

Download citation

Data format / data structure

Other

Creator/Principal investigator(s)

Stefano Racioppi - Chalmers University of Technology orcid

Martin Rahm - Charlmers University of Technology orcid

Published: 2021-10-20