Literature DB >> 16578791

Absolute electronegativity and hardness correlated with molecular orbital theory.

R G Pearson1.   

Abstract

The concepts of absolute electronegativity, chi, and absolute hardness, eta, are incorporated into molecular orbital theory. A graphic and concise definition of hardness is given as twice the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Useful correlations can now be made between chemical behavior, visible-UV absorption spectra, optical polarizability, ionization potentials, and electron affinities.

Entities:  

Year:  1986        PMID： 16578791      PMCID： PMC386945          DOI： 10.1073/pnas.83.22.8440

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


  1 in total

1.  Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.

Authors:  W Yang; R G Parr
Journal:  Proc Natl Acad Sci U S A       Date:  1985-10       Impact factor: 11.205
  1 in total
  67 in total

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4.  Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics-quantum and molecular mechanical approaches.

Authors:  P Chandra Sekar; D Meshach Paul; E Srinivasan; R Rajasekaran
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5.  Identification of small molecule inhibitors of ALK2: a virtual screening, density functional theory, and molecular dynamics simulations study.

Authors:  Tasneem Kausar; Shahid M Nayeem
Journal:  J Mol Model       Date:  2018-08-29       Impact factor: 1.810

6.  Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach.

Authors:  Vipin Kumar; Shyam Kishor; Lavanya M Ramaniah
Journal:  J Mol Model       Date:  2012-03-21       Impact factor: 1.810

7.  Investigating the anticancer properties of the two new platinum complexes with iso- and tert-pentylglycine by the DFT, molecular docking, and ADMET assessment and experimental confirmations.

Authors:  Nadali Ramezani; Mahboube Eslami Moghadam; Mahdi Behzad
Journal:  J Biol Inorg Chem       Date:  2021-02-22       Impact factor: 3.358

8.  Zeolite/Cellulose Acetate (ZCA) in Blend Fiber for Adsorption of Erythromycin Residue From Pharmaceutical Wastewater: Experimental and Theoretical Study.

Authors:  Shehdeh Jodeh; Israa Erman; Othman Hamed; Younes Massad; Ghadir Hanbali; Subhi Samhan; Omar Dagdag; Savaş Kaya; Goncagül Serdaroğlu
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9.  Theoretical study of the regioselective cyclization of enaminones in the construction of benzofurans and indoles.

Authors:  Rafael Herrera; Francisco Méndez; Fabiola Jiménez; M Carmen Cruz; Joaquín Tamariz
Journal:  J Mol Model       Date:  2016-04-30       Impact factor: 1.810

10.  Multivariate relationships between molecular descriptors and isomer distribution patterns of PCBs formed during household waste incineration.

Authors:  Stina Jansson; Roman Grabic
Journal:  Environ Sci Pollut Res Int       Date:  2013-11-06       Impact factor: 4.223
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