Adsorption and Quantum Chemical studies on the Inhibition potentials of some Formazan Derivatives | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission Systemof respective journal.


Adsorption and Quantum Chemical studies on the Inhibition potentials of some Formazan Derivatives

Author(s): P. Udhayakala, A. Jayanthi, T.V. Rajendiran

Density functional theory (DFT) at the B3LYP/6-31G(d,p) basis set level was performed on two Formazan 2-(phenyl(2-phenylhydrazinyl) methylene) hydrazinecarboxamide (FB) and 2-((4- (dimethylamino)phenyl)(2-phenylhydrazinyl)methylene)hydrazinecarboxamide (FD) and the inhibitive effect of these formazans against the corrosion of mild steel in acidic medium is elucidated. The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap(E), hardness(η), Softness(S), dipole moment(μ), electron affinity(EA), ionization potential(IE), the absolute electronegativity(χ) and the fraction of electron transferred (N). The order of inhibition efficiency of the formazan derivatives was found to be in agreement with experimental corrosion inhibition efficiencies. The local reactivity has been analyzed through the condensed Fukui function and local softness indices using mulliken population analysis.


Select your language of interest to view the total content in your interested language

30+ Million Readerbase
SCImago Journal & Country Rank
Recommended Conferences

14th World Congress on Chemistry
Barcelona, Spain

19th European Organic Chemistry Congress
London, UK
Google Scholar citation report
Citations : 11575

Der Pharma Chemica received 11575 citations as per Google Scholar report

Der Pharma Chemica peer review process verified at publons
Der Pharma Chemica- Journals on pharmaceutical chemistry