Francis Kirby Bokingo Burnea

Francis Kirby Bokingo Burnea
Mindanao State University - Iligan Institute of Technology | MSUIIT

Doctor of Philosophy

About

7
Publications
16,063
Reads
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58
Citations
Citations since 2016
7 Research Items
58 Citations
201620172018201920202021202205101520
201620172018201920202021202205101520
201620172018201920202021202205101520
201620172018201920202021202205101520
Introduction
My interest is on the use of computational chemistry methods on investigations of organic magnetic materials, 2D materials, and organic/organometallic materials for redox flow batteries application.
Education
March 2016 - February 2020
Sungkyunkwan University
Field of study
  • Chemistry
June 2010 - April 2014
June 2007 - April 2010

Publications

Publications (7)
Article
Platinum, being a critical raw material, needs to be recovered from secondary sources. Herein, Pt²⁺-selective adsorbents were synthesized from polymerizable dithiadiamide ligands via condensation reaction between mercaptoacetamide and ω-dibromoalkanes with different alkane lengths. Molecular ion imprinted polymers (MIIP) were prepared by complexing...
Article
The intrinsic origin of amyloid aggregation has been pursued as a new pathogenesis for Alzheimer's disease (AD). The aggregation mechanisms influenced by histidine tautomerism were previously investigated in Aβ40 and Aβ42 monomers. In the present study, we focus on the structural properties of Aβ40 heterodimer under the influence of histidine. The...
Article
Organic magnetic materials must possess sufficient magnetic coupling to realise their potential. Most coupling studies were based on intramolecular modifications because molecular structure ultimately dictates the molecule’s properties. In this study, non-covalent interaction, specifically hydrogen bonding (HB), is explored as a strategy to enhance...
Article
Metal ions (Mⁿ⁺) in water are considered as environmental pollutants, as industrial impurities or as potential secondary sources for valuable metals. Increasing generation of complex feed streams has raised the need for more specialized adsorbents that could preferentially capture the target Mⁿ⁺. While graphene oxide (GO) is an effective adsorbent,...
Article
Selective recovery of silver ions Ag⁺ has been a big challenge due to its difficult separation from complex aqueous feed streams. Herein, four novel highly selective 13- to 19-membered thia-crown ethers (TCEs) were successfully developed by intermolecular cyclization of S- and O-containing intermediates. The TCEs have reactive hydroxyl group(s) for...
Article
Cross-conjugated molecules are an interesting class of conjugated systems possessing a spatially separated HOMO and LUMO. Most prior studies took advantage of this property by using it in organic semiconductor...
Article
We systematically investigated the tuning of the reduction potentials (E⁰) for the first row transition metal (M = Cr, Mn, Fe, Co, Ni) complexes with the functionalized 1,4,7-Triazacyclononane-N,N',N”-triacetate (TCTA) ligands by means of DFT calculations. To predict reliable E⁰, the modified UB3LYP functional and equilibrium concept between high a...

Questions

Questions (9)
Question
i am using DFT in the optimization. The system is a transition metal complex. calculations use G09. 
Question
another concern is that in B3LYP, increasing the %HF, a difference in spin distribution was found... So the problem now is that in this method, we can make some arbitrary increase/decrease to this component which makes it less theoretical....unless of course we resort to some multireference method which also leads to impractical solution since this approach is not available to many....
Question
after trying to obtain a minimum structure of a complex with several explicit water molecules, the solvent tends to react with the complex's ligand. Is there a way to avoid this during optimization by using some Gaussian09 controls in the input file?
Question
I am trying to optimize a transition metal complex with a few (3-4) solvent (H2O) molecules around it. What are the usual input control that will not give me a RMS Displacement of ~ 0.00000. My initial guess is taken from a snap shot of an MD simulation.
Question
I am studying two complexes whose ligands differ only on one group. One complex contains only -H while the other have it replaced by -CH3. These however are not directly bound to the metal center. Will these two complexes have a significant difference in Ionization energy?
Question
I already have done calculations using the default PCM method in gamess and I am trying to look at how the values change when using other methods that are proven to have better results.
Question
I'm thinking of using high level ab initio methods in calculating the ionization energy of first row transition metal complex. I am also concerned by the possible computational resources that would be required to carry out such calculation. Say, one have only an access to an HPC not a supercomputer. How realistic or practical would this be? And are there any free software package that is equipped with this method?

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