Electronegativity of atoms in molecules

SND-ID: 2021-276-1. Version: 1. DOI: https://doi.org/10.5878/k4b7-yw31

Citation

Creator/Principal investigator(s)

Stefano Racioppi - Chalmers University of Technology orcid

Martin Rahm - Charlmers University of Technology orcid

Research principal

Chalmers University of Technology - Institution of Chemistry and Chemical Engineering rorId

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.

Data contains personal data

No

Language

Method and outcome

Data format / data structure

Data collection
Geographic coverage
Administrative information

Responsible department/unit

Institution of Chemistry and Chemical Engineering

Topic and keywords

Research area

Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)

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.

Published: 2021-10-20