Singlet–triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach

Literature Information

Publication Date 2011-01-31
DOI 10.1039/C0CP01878C
Impact Factor 3.676
Authors

Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Susanna Monti, Giacomo Prampolini


View Original

Abstract

We report on the calculation of the spin–spin coupling term J in a diarylnitroxide diradical system which is a slightly simplified version of a recently synthesized stable species with a triplet ground state. We have applied our complementary space perturbative approach using virtual orbitals appropriately modified with the aim of investigating, through molecular fragmentation, the effects of the non-bridge aryls. We show how by using multireference CI techniques it is now possible to obtain accurate and reliable values of J even for large organic radicals, the basic units of longer chain polyradical systems.

Related Literature

Inside front cover

Cover

DOI: 10.1039/C7CP90007D

The strongest CO binding and the highest C–O stretching frequency

Ranajit Saha, Sudip Pan, Gernot Frenking, Pratim K. Chattaraj, Gabriel Merino

2016-12-14 Paper

DOI: 10.1039/C6CP06824C

Molecular hydrogen production from amorphous solid water during low energy electron irradiation

Martin R. S. McCoustra

2017-01-09 Paper

DOI: 10.1039/C6CP06928B

Front cover

Cover

DOI: 10.1039/C7CP90001E

N-ethyl-N-methylpyrrolidinium bis(fluorosulfonyl)imide-electrospun polyvinylidene fluoride composite electrolytes: characterization and lithium cell studies

Yundong Zhou, Xiaoen Wang, Haijin Zhu, Michel Armand, Maria Forsyth, George W. Greene, Jennifer M. Pringle, Patrick C. Howlett

2016-12-19 Paper

DOI: 10.1039/C6CP07415D

Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters

F. Aguilera-Granja, L. C. Balbás, A. Vega

2016-12-14 Paper

DOI: 10.1039/C6CP06225C

Covalent functionalization of graphene oxide with porphyrin and porphyrin incorporated polymers for optical limiting

Yinlong Du, Ningning Dong, Menghan Zhang, Kai Zhu, Ruiqi Na, Shuling Zhang, Ningwei Sun, Guibin Wang, Jun Wang

2016-12-09 Paper

DOI: 10.1039/C6CP05920A

Sizing and Eddy currents in magnetic core nanoparticles: an optical extinction approach

Luis J. Mendoza Herrera, Ignacio J. Bruvera

2016-12-19 Paper

DOI: 10.1039/C6CP08260B

Interfacial assembly structures and nanotribological properties of saccharic acids

Hongyu Shi, Yuhong Liu, Qingdao Zeng, Yanlian Yang, Chen Wang, Xinchun Lu

2016-11-29 Paper

DOI: 10.1039/C6CP06759J

Hot electron-driven photocatalytic water splitting

Bingya Hou, Lang Shen, Haotian Shi, Rehan Kapadia

2017-01-05 Paper

DOI: 10.1039/C6CP07542H

You might also like

Compound Q&A

Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?

2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...

7765-11-92-(2-chloroacetamido...
Compound Q&A

Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?

2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...

62176-31-22-(Benzyloxy)-5-brom...
Compound Q&A

What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?

(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...

1159825-48-5(4-Methyl-1,2,5-oxad...
Compound Q&A

What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?

2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...

917985-54-72-(5-Hexylthiophen-2...
Compound Q&A

Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?

While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...

102771-26-64-(8-Methyl-9H-1,3-d...
Compound Q&A

What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?

The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...

851376-80-2tert-butyl 3-hydroxy...
Compound Q&A

How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?

Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...

6844-58-23,5-Diamino-1H-pyraz...
Compound Q&A

How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?

(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...

351019-18-6(6-Fluoro-3-pyridiny...
Compound Q&A

What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?

Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...

10065-79-9Dibenzyl carbonimido...
Compound Q&A

What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?

The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...

74228-83-4(beta,beta,2,3,4,5,6...

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 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.