Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study-Reference-Cited by-同舟云学术

Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study

Author:

Arcisauskaite Vaida¹²³⁴,Fijan Domagoj¹²³⁴,Spivak Mariano⁵⁶⁷⁸,Graaf Coen de⁵⁶⁷⁸⁹,McGrady John E.¹²³⁴

Affiliation:

1. Department of Chemistry

2. University of Oxford

3. Oxford OX1 3QZ

4. UK

5. Departament de Quimica Fisica i Inorgànica

6. Universitat Rovira i Virgili

7. Tarragona E-43007

8. Spain

9. Institució Catalana de Recerca i Estudis Avançats (ICREA)

Abstract

DFT and CASPT2 calculations reveal that the ground state of [Mn@Si₁₂]⁺is a biradical, quite unlike isoelectronic and isostructural Cr@Si₁₂.

Funder

Engineering and Physical Sciences Research Council

Sixth Framework Programme

Generalitat de Catalunya

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference41 articles.

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