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An Open‐Shell Singlet SnI Diradical and H2 Splitting.
- Source :
-
Angewandte Chemie International Edition . Mar2021, Vol. 60 Issue 12, p6414-6418. 5p. - Publication Year :
- 2021
-
Abstract
- The first SnI diradical [(ADCPh)Sn]2 (4) based on an anionic dicarbene (ADCPh={CN(Dipp)}2CPh; Dipp=2,6‐iPr2C6H3) scaffold has been isolated as a green crystalline solid by KC8 reduction of the corresponding bis‐chlorostannylene [(ADCPh)SnCl]2 (3). The six‐membered C4Sn2‐ring of 4 containing six π‐electrons shows a diatropic ring current, thus 4 may also be regarded as the first 1,4‐distannabenzene derivative. DFT calculations suggest an open‐shell singlet (OS) ground state of 4 with a remarkably small singlet–triplet energy gap (ΔEOS–T=4.4 kcal mol−1), which is consistent with CASSCF (ΔES–T=6.6 kcal mol−1 and diradical character y=37 %) calculations. The diradical 4 splits H2 at room temperature to yield the bis‐hydridostannylene [(ADCPh)SnH]2 (5). Further reactivity of 4 has been studied with PhSeSePh and MeOTf. [ABSTRACT FROM AUTHOR]
- Subjects :
- *BIRADICALS
*CRYSTALS
*BAND gaps
Subjects
Details
- Language :
- English
- ISSN :
- 14337851
- Volume :
- 60
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Angewandte Chemie International Edition
- Publication Type :
- Academic Journal
- Accession number :
- 149130846
- Full Text :
- https://doi.org/10.1002/anie.202017078