Electronic structure aspects of the complete O2 transfer reaction between Ni(ii) and Mn(ii) complexes with cyclam ligands
Literature Information
Jhon Zapata-Rivera, Rosa Caballol, Carmen J. Calzado
This work explores the electronic structure aspects involving the complete intermolecular O2 transfer between Ni(II) and Mn(II) complexes, both containing N-tetramethylated cyclams (TMC). The energy of the low-lying states of reactants, intermediates and products is established at the CASSCF level and also the DDCI level when possible. The orthogonal valence bond analysis of the wave functions obtained from CASSCF and DDCI calculations indicates the dominant superoxide nature of all the adducts participating in the reaction, and consequently that the whole reaction can be described as the transfer of the superoxide O2− between Ni(II) and Mn(II) complexes, without any additional change in the electronic structure of the fragments.
Related Literature
Stability and geometry of silica nano-ribbons (SNRs): a first-principles study
A. van Blaaderen, M. A. van Huis
DOI: 10.1039/C6CP03913H
Light-induced water splitting by titanium-tetrahydroxide: a computational study
Andranik Kazaryan, Rutger van Santen, Evert Jan Baerends
DOI: 10.1039/C5CP01812A
Lower temperature optimum of a smaller, fragmented triphosphorylation ribozyme
Arvin Akoopie, Ulrich F. Müller
DOI: 10.1039/C6CP00672H
The non-dominance of counterions in charge-asymmetric electrolytes: non-monotonic precedence of electrostatic screening and local inversion of the electric field by multivalent coions
Guillermo Iván Guerrero-García, Enrique González-Tovar, Manuel Quesada-Pérez, Alberto Martín-Molina
DOI: 10.1039/C6CP03483G
Hydrogen bonding induced distortion of CO3 units and kinetic stabilization of amorphous calcium carbonate: results from 2D 13C NMR spectroscopy
Sabyasachi Sen, Derrick C. Kaseman, Bruno Colas, Dorrit E. Jacob, Simon M. Clark
DOI: 10.1039/C6CP02729F
Photochemistry of nitrate chemisorbed on various metal oxide surfaces
Daniel M. B. Lesko, Ellen M. Coddens, Hannah D. Swomley, Rachel M. Welch, Jaya Borgatta, Juan G. Navea
DOI: 10.1039/C5CP02903A
Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitution
Shida Gong, Qiong Luo, Xiangfei Feng, Qian-shu Li, Yaoming Xie, Henry F. Schaefer III
DOI: 10.1039/C5CP01648G
Controlling charge injection properties in polymer field-effect transistors by incorporation of solution processed molybdenum trioxide
Dang Xuan Long, Yong Xu, Huai-xin Wei, Yong-Young Noh
DOI: 10.1039/C5CP03369A
Transition from exohedral to endohedral structures of AuGen− (n = 2–12) clusters: photoelectron spectroscopy and ab initio calculations
Sheng-Jie Lu, Lian-Rui Hu, Xi-Ling Xu, Hong-Guang Xu, Hui Chen, Wei-Jun Zheng
DOI: 10.1039/C6CP00373G
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure 3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure](https://static.chemtradehub.com/structs/773/77359-11-6-0d04.webp)