Electronegativities of Pauling and Mulliken in Density Functional Theory
- PMID: 31670960
- DOI: 10.1021/acs.jpca.9b07468
Electronegativities of Pauling and Mulliken in Density Functional Theory
Abstract
Electronegativity is a fundamental concept in chemistry that allows one to infer important aspects about the interactions between chemical species. In the present work we make use of the framework provided by the density functional theory of chemical reactivity, to discuss in a unified way the approaches to the concept of electronegativity developed by Pauling and by Mulliken. Our analysis starts by making use of the identification of the electronegativity of Mulliken with the chemical potential of density functional theory, and continues to show that the ionic correction proposed by Pauling can be derived, with certain approximations, from the quadratic smooth interpolation of the energy as a function of the number of electrons in terms of the chemical potentials and the hardnesses of the interacting species, from which one can infer the close qualitative relationship between Pauling's electronegativity and the electrophilicity concept.
Similar articles
-
Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis.Phys Chem Chem Phys. 2006 Jan 21;8(3):340-6. doi: 10.1039/b511516g. Epub 2005 Nov 14. Phys Chem Chem Phys. 2006. PMID: 16482276
-
Connecting Pauling and Mulliken Electronegativities.J Chem Theory Comput. 2005 Mar;1(2):255-60. doi: 10.1021/ct049942a. J Chem Theory Comput. 2005. PMID: 26641296
-
Pauling's electronegativity equation and a new corollary accurately predict bond dissociation enthalpies and enhance current understanding of the nature of the chemical bond.J Org Chem. 2003 Apr 18;68(8):3158-72. doi: 10.1021/jo020650g. J Org Chem. 2003. PMID: 12688786
-
Donation and back-donation analyzed through a charge transfer model based on density functional theory.J Mol Model. 2017 Jul;23(7):207. doi: 10.1007/s00894-017-3368-y. Epub 2017 Jun 20. J Mol Model. 2017. PMID: 28634828
-
The dynamics of molecular interactions and chemical reactions at metal surfaces: testing the foundations of theory.Annu Rev Phys Chem. 2015 Apr;66:399-425. doi: 10.1146/annurev-physchem-040214-121958. Epub 2015 Jan 12. Annu Rev Phys Chem. 2015. PMID: 25580627 Review.
Cited by
-
Promoting antihepatocellular carcinoma activity against human HepG2 cells via pyridine substituted palladium complexes: in vitro evaluation and QSAR studies.Turk J Chem. 2023 Jan 4;47(1):280-293. doi: 10.55730/1300-0527.3536. eCollection 2023. Turk J Chem. 2023. PMID: 37720851 Free PMC article.
-
Thermochemical electronegativities of the elements.Nat Commun. 2021 Apr 7;12(1):2087. doi: 10.1038/s41467-021-22429-0. Nat Commun. 2021. PMID: 33828104 Free PMC article.
-
Molecular Iodine-Catalyzed Synthesis of Imidazo[1,2-a]Pyridines: Screening of Their In Silico Selectivity, Binding Affinity to Biological Targets, and Density Functional Theory Studies Insight.ACS Omega. 2022 Jun 22;7(26):22421-22439. doi: 10.1021/acsomega.2c01570. eCollection 2022 Jul 5. ACS Omega. 2022. PMID: 35811892 Free PMC article.
-
DFT investigation of hydrogen atom-abstraction reactions of NHC-boranes by various carbon-centered radicals: barriers and correlation analyses.RSC Adv. 2020 Sep 18;10(57):34752-34763. doi: 10.1039/d0ra07638d. eCollection 2020 Sep 16. RSC Adv. 2020. PMID: 35514392 Free PMC article.
-
Classification of substances by health hazard using deep neural networks and molecular electron densities.J Cheminform. 2024 Apr 16;16(1):45. doi: 10.1186/s13321-024-00835-y. J Cheminform. 2024. PMID: 38627862 Free PMC article.
LinkOut - more resources
Full Text Sources
