Back donation, intramolecular electron transfer and N–O bond scission targeting nitrogen oxyanion reduction: how can a metal complex assist?

2021 ◽  
Vol 50 (6) ◽  
pp. 2149-2157
Author(s):  
Daniel M. Beagan ◽  
Alyssa C. Cabelof ◽  
Kenneth G. Caulton
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Metal Complex ◽  
Density Functional ◽  
Oxidation States ◽  
Intramolecular Electron Transfer ◽  
Functional Theory ◽  
Bond Scission ◽  
Nitrogen Oxidation ◽  
Back Donation

A density functional theory exploration studies a range of ancillary coordinated ligands accompanying nitrogen oxyanions with the goal of promoting back donation towards varied nitrogen oxidation states.

scholarly journals A molecular density functional theory approach to electron transfer reactions

2019 ◽  
Vol 10 (7) ◽  
pp. 2130-2143 ◽  
Author(s):  
Guillaume Jeanmairet ◽  
Benjamin Rotenberg ◽  
Maximilien Levesque ◽  
Daniel Borgis ◽  
Mathieu Salanne
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Transfer Reactions ◽  
Interfacial Water ◽  
Theory Approach ◽  
Computational Tool ◽  
Functional Theory ◽  
Electron Transfer Reactions ◽  
Molecular Density

Molecular density functional theory, an efficient computational tool, provides new insights into the study of electron transfer reactions in bulk and interfacial water.

scholarly journals Correction: New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(ii) complexes. A thorough density functional theory – energy decomposition analysis study

2019 ◽  
Vol 48 (35) ◽  
pp. 13491-13492 ◽  
Author(s):  
Girolamo Casella ◽  
Célia Fonseca Guerra ◽  
Silvia Carlotto ◽  
Paolo Sgarbossa ◽  
Roberta Bertani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Blue Shift ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Dalton Trans ◽  
Analysis Study ◽  
Back Donation

Correction for ‘New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(ii) complexes. A thorough density functional theory – energy decomposition analysis study’ by Girolamo Casella et al., Dalton Trans., 2019, DOI: 10.1039/c9dt02440a.

scholarly journals Investigation of the position of the radical in z3-ions resulting from electron transfer dissociation using infrared ion spectroscopy

2019 ◽  
Vol 217 ◽  
pp. 434-452 ◽  
Author(s):  
Lisanne J. M. Kempkes ◽  
Jonathan Martens ◽  
Giel Berden ◽  
Kas J. Houthuijs ◽  
Jos Oomens
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Electron Transfer Dissociation ◽  
Open Shell ◽  
Molecular Structures ◽  
Functional Theory ◽  
Ion Spectroscopy ◽  
Molecular Dynamics Calculations

The molecular structures of six open-shell z3-ions resulting from electron transfer dissociation mass spectrometry (ETD MS) were investigated using infrared ion spectroscopy in combination with density functional theory and molecular mechanics/molecular dynamics calculations.

scholarly journals Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

2020 ◽  
Vol 22 (19) ◽  
pp. 10609-10623 ◽  
Author(s):  
Pavan Kumar Behara ◽  
Michel Dupuis
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Transition Element ◽  
Electronic Coupling ◽  
Functional Theory ◽  
Extended Systems ◽  
Periodic Dft

CP2K implementation describing electron transfer in extended systems treated by periodic-DFT, including the calculation of electronic coupling transition element VAB.

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