Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
Literature Information
Matija Zlatar, Maja Gruden-Pavlović, Mireia Güell
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
Related Literature
Single-molecule assays for investigating protein misfolding and aggregation
Armin Hoffmann, Krishna Neupane
DOI: 10.1039/C3CP44564J
Physical and chemical transformations of highly compressed carbon dioxide at bond energies
Choong-Shik Yoo
DOI: 10.1039/C3CP50761K
A time resolved high energy X-ray diffraction study of cooling liquid SiO2
C. J. Benmore, M. C. Wilding, S. K. Tumber
DOI: 10.1039/C3CP44347G
Synthesis of chemically pure, luminescent Eu3+ doped HAp nanoparticles: a promising fluorescent probe for in vivo imaging applications
S. Sasanka Kumar, Manoj Komath, Manoj Raama Varma, M. K. Jayaraj, K. Rajeev Kumar
DOI: 10.1039/C3CP42648C
Structure of Nb2O5–NaPO3 glasses by X-ray and neutron diffraction
U. Hoppe, L. Delevoye, L. Montagne, M. v. Zimmermann, A. C. Hannon
DOI: 10.1039/C2CP42772A
An all-cotton-derived, arbitrarily foldable, high-rate, electrochemical supercapacitor
Jiangli Xue, Yang Zhao, Huhu Cheng, Chuangang Hu, Yue Hu, Yuning Meng, Huibo Shao, Zhipan Zhang, Liangti Qu
DOI: 10.1039/C3CP51571K
In situ X-ray pair distribution function analysis of geopolymer gel nanostructure formation kinetics
John L. Provis, Breaunnah Bloomer, Neil J. Henson, Katharine Page
DOI: 10.1039/C3CP44342F
Charge carrier separation in nanostructured TiO2 photoelectrodes for water splitting
Alexander J. Cowan, Wenhua Leng, Piers R. F. Barnes, David R. Klug, James R. Durrant
DOI: 10.1039/C3CP50318F
You might also like
What is the market or research trend for N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0)?
N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0) is increasingly being used ...
What precautions should be taken when handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate (CAS: 1050507-06-6)?
When handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate, appropriate p...
What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?
Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...
What is the market or research trend for oxocopper (CAS: 12053-18-8)?
The market for oxocopper (CAS: 12053-18-8) is primarily driven by its use in cat...
What is the market or research trend for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-carboxylic acid?
The market for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-c...
What is 2-(1-Pyrrolidinyl)-4-pyridinamine (CAS: 35981-63-6)?
2-(1-Pyrrolidinyl)-4-pyridinamine is a chemical compound with the CAS number 359...
What are the physical and chemical properties of 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1)?
2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1) is a crystalline sol...
How is (S)-Alpha-allyl-proline hydrochloride (CAS: 129704-91-2) typically synthesized?
(S)-Alpha-allyl-proline hydrochloride is usually synthesized via a Wittig reacti...
What is 3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5)?
3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5) is an organic compound w...
How is Lys-SMCC-DM1 (CAS: 1281816-04-3) typically synthesized?
Lys-SMCC-DM1 is synthesized via a multi-step process involving the coupling of S...
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.













![1,10-bis(3,5-dimethylphenyl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide structure 1,10-bis(3,5-dimethylphenyl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide structure](https://static.chemtradehub.com/structs/141/1412439-82-7-b9a9.webp)
