(Q51670414)

9 April 2018

title

Spin-orbit contributions in high-spin nitrenes/carbenes: a hybrid CASSCF/MRMP2 study of zero-field splitting tensors. (English)

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9 April 2018

author

Kenji Sugisaki

1

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9 April 2018

Kazunobu Sato

3

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9 April 2018

author name string

Kazuo Toyota

2

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9 April 2018

Daisuke Shiomi

4

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9 April 2018

Masahiro Kitagawa

5

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9 April 2018

Takeji Takui

6

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9 April 2018

publication date

1 October 2010

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9 April 2018

published in

ChemPhysChem

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9 April 2018

volume

11

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9 April 2018

issue

14

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9 April 2018

page(s)

3146-3151

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9 April 2018

Generation and photoreactions of 2,4,6-trinitreno-1,3,5-triazine, a septet trinitrene

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

High resolution electron paramagnetic resonance spectroscopy of septet pyridyl-2,4,6-trinitrene in solid argon: Fine-structure parameters of six electron-spin cluster

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Matrix isolation and EPR spectroscopy of septet 3,5-difluoropyridyl-2,4,6-trinitrene.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Molecular structure and magnetic parameters of septet 2,4,6-trinitrenotoluene.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Random-Orientation High-Spin Electron Spin Resonance Spectroscopy and Comprehensive Spectral Analyses of the Quintet Dicarbene and Dinitrene withmeta-Topological Linkers: Origins of Peculiar Line-Broadening in Fine-Structure ESR Spectra in Organic Ri

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

High-Spin Nitrene Fine-Structure ESR Spectroscopy in Frozen Rigid Glasses: Exact Analytical Expressions for the Canonical Peaks and A D-Tensor Gradient Method for Line Broadening

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Ab initio MO analysis of the excited electronic states of high-spin quintet 2-methylphenylene-1,3-dinitrene

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Spin-Orbit Coupling in Molecules

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

meta andpara substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

General atomic and molecular electronic structure system

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Ab initio calculations of zero-field splitting parameters

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https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Ab initio calculations of zero-field splitting parameters in linear polyacenes

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Calculation of the fine structure and intensity of the singlet-triplet transitions in the imidogen radical

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Ab initio study of low-lying triplet states of the lithium dimer

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

First-principles calculations of zero-field splitting parameters

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Ab initio calculations of spin–orbit contribution to the zero-field splitting tensors of nπ∗ excited states by the CASSCF method with MRMP2 energy correction

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Electronic and molecular structures of C60-based polyanionic high-spin molecular clusters: Direct spin identification and electron spin transient nutation spectroscopy for high-spin chemistry

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.201000492

7 January 2021

Identifiers

DOI

10.1002/CPHC.201000492

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9 April 2018

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9 April 2018