Theoretical study of new derivative of cefotaxime-amic acid as a corrosion inhibitor
Other Title(s)
دراسة نظرية لمشتق جديد لحامض سيفوتاكسيم آميك كمثبط تآكل
Joint Authors
Hammud, Kifaa Khalaf
al-Azzawi, Ahlam Maruf
Kubbah, Rihab Majid
Source
Issue
Vol. 57, Issue 2A (30 Jun. 2016), pp.792-801, 10 p.
Publisher
University of Baghdad College of Science
Publication Date
2016-06-30
Country of Publication
Iraq
No. of Pages
10
Main Subjects
Topics
Abstract EN
PM3 and DFT quantum mechanical calculations were employed to give further insight into the inhibition efficiency of the newly prepared cefotaxime amic acid derivative.
The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap (AE(HOMO-LUMO)), hardness (n), softness (S), dipole moment (^), electron affinity (EA), ionization potential (IE) and active site absorption etc., all studied and discussed at equilibrium geometry in the gas phase and at its right symmetry (C1).
Experimentally the newly prepared cefotaxime derivative could be absorbed on carbon steel surface with good inhibition efficiency by offering electrons from rich hetero-atoms such as nitrogen and oxygen to unoccupied d-orbitals of Fe metal and forming antibonding orbital-feedback bonds
American Psychological Association (APA)
Kubbah, Rihab Majid& al-Azzawi, Ahlam Maruf& Hammud, Kifaa Khalaf. 2016. Theoretical study of new derivative of cefotaxime-amic acid as a corrosion inhibitor. Iraqi Journal of Science،Vol. 57, no. 2A, pp.792-801.
https://search.emarefa.net/detail/BIM-691925
Modern Language Association (MLA)
Kubbah, Rihab Majid…[et al.]. Theoretical study of new derivative of cefotaxime-amic acid as a corrosion inhibitor. Iraqi Journal of Science Vol. 57, no. 2A (2016), pp.792-801.
https://search.emarefa.net/detail/BIM-691925
American Medical Association (AMA)
Kubbah, Rihab Majid& al-Azzawi, Ahlam Maruf& Hammud, Kifaa Khalaf. Theoretical study of new derivative of cefotaxime-amic acid as a corrosion inhibitor. Iraqi Journal of Science. 2016. Vol. 57, no. 2A, pp.792-801.
https://search.emarefa.net/detail/BIM-691925
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 799-801
Record ID
BIM-691925