alexa Abstract | DFT calculations for corrosion inhibition of copper by tetrazole derivatives

Journal of Chemical and Pharmaceutical Research
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Original Articles Open Access


Corrosion inhibition of Copper through two Tetrazole derivatives has been elucidated by means of Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) basis set level. The calculated structural parameters were correlated to the inhibition efficiency of the frontier molecular orbital energies EHOMO (Energy of highest occupied molecular orbital), ELUMO (Energy of lowest unoccupied molecular orbital), energy gap (DE), dipole moment (μ), hardness (h), softness (s), the absolute electronegativity (c), the electrophilicity index (w) and the fraction of electrons transferred (DN) from the tetrazole molecule to Copper. The local reactivity has been analysed through the fukui and condensed softness indices in order to predict both the reactive centres and to know the possible sites of nucleophilic and electrophilic attack. The theoretical results, predicted using DFT-based reactivity indexes, are in good agreement with the published experimental results.

To read the full article Peer-reviewed Article PDF image

Author(s): M Rajendran and D Devapiriam


DFT, G09, corrosion inhibition, Tetrazole, fukui function, corrosion inhibition of copper

Peer Reviewed Journals
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version