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

Publication Date 2012-11-23
DOI 10.1039/C2CP43735J
Impact Factor 3.676
Authors

Matija Zlatar, Maja Gruden-Pavlović, Mireia Güell


View Original

Abstract

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

2013-04-18 Perspective

DOI: 10.1039/C3CP44564J

Physical and chemical transformations of highly compressed carbon dioxide at bond energies

Choong-Shik Yoo

2013-03-21 Perspective

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

2013-04-05 Paper

DOI: 10.1039/C3CP44347G

Contents list

Front/Back Matter

DOI: 10.1039/C3CP90061D

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

2013-04-12 Paper

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

2012-12-03 Paper

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

2013-04-15 Communication

DOI: 10.1039/C3CP51571K

Back cover

Cover

DOI: 10.1039/C3CP90065G

In situ X-ray pair distribution function analysis of geopolymer gel nanostructure formation kinetics

John L. Provis, Breaunnah Bloomer, Neil J. Henson, Katharine Page

2013-02-22 Paper

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

2013-04-17 Paper

DOI: 10.1039/C3CP50318F

You might also like

Compound Q&A

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 ...

52818-63-0N-(4-Methoxybenzyl)-...
Compound Q&A

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...

1050507-06-6Ethyl 4-(2-chlorophe...
Compound Q&A

What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?

Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...

628-39-7Diethyldiselane
Compound Q&A

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...

12053-18-8oxocopper; oxo-(oxoc...
Compound Q&A

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...

1268519-54-55-{[(2-Methyl-2-prop...
Compound Q&A

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...

35981-63-62-(1-Pyrrolidinyl)-4...
Compound Q&A

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...

91556-75-12-(3-Pyridinyl)-1-az...
Compound Q&A

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...

129704-91-2(S)-Alpha-allyl-prol...
Compound Q&A

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...

4857-42-53-Methyl-1,2-oxazole...
Compound Q&A

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...

1281816-04-3Lys-SMCC-DM1

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.