On the factors affecting h-bonding : a CCSD(T)B3LYP study on malonaldehyde cation-radical
Author
Source
Issue
Vol. 8, Issue 2 (30 Jun. 2013), pp.125-137, 13 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2013-06-30
Country of Publication
Jordan
No. of Pages
13
Main Subjects
Topics
Abstract EN
Among the factors that may affect H-bond strength, the effect of the molecular ionization has not received any considerable attention.
Here, malonaldehyde and its cation-radical as models were studied using DFT (B3LYP) and ab-initio theories (HF, MP2, and CCSD (T)).
Based on establishing a comparison with the CCSD(T) / CBS energy barrier (from literature), we have found that the CCSD (T) / D95(d, p) / B3LYP / 6-31G(d, p) computational protocol can be used as a reference for evaluating performance of the B3LYP and the MP2 methods on this model.
In this computational organic chemistry study several aspects were investigated, they are: structures, energies, natural population analysis (NPA) charges, intramolecular charge transfer (delocalization) energies, and atoms in molecule (AIM) electron densities with regard to the Hounding.
The results indicate that loss of an electron can cause considerable effects on the various electronic structure aspects and the details are presented and discussed.
All the aspects confirm that ionizing the molecule disturbs the electron density distribution in the HOMO orbital and makes the two oxygen atoms, relatively, electron deficient centers which consequently weakens both the H1-O1 bond and the O2 / H1-O1 H-bond.
The details of this investigation are new addition to the hydrogen bond theory.
Other types of molecular models and computational protocols are of interest for future investigations.
American Psychological Association (APA)
al-Rushaydat, Tariq. 2013. On the factors affecting h-bonding : a CCSD(T)B3LYP study on malonaldehyde cation-radical. Jordan Journal of Chemistry،Vol. 8, no. 2, pp.125-137.
https://search.emarefa.net/detail/BIM-334563
Modern Language Association (MLA)
al-Rushaydat, Tariq. On the factors affecting h-bonding : a CCSD(T)B3LYP study on malonaldehyde cation-radical. Jordan Journal of Chemistry Vol. 8, no. 2 (Jun. 2013), pp.125-137.
https://search.emarefa.net/detail/BIM-334563
American Medical Association (AMA)
al-Rushaydat, Tariq. On the factors affecting h-bonding : a CCSD(T)B3LYP study on malonaldehyde cation-radical. Jordan Journal of Chemistry. 2013. Vol. 8, no. 2, pp.125-137.
https://search.emarefa.net/detail/BIM-334563
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 137
Record ID
BIM-334563