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Issue 59, 2016, Issue in Progress
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Toward unsaturated stannylenes Y2Z[double bond, length as m-dash]Sn: and related compounds with triplet electronic ground states

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Abstract

A new series of unsaturated stannylenes is studied computationally. The singlet and triplet states of acyclic and cyclic stannylenes are fully optimized using the B3LYP, BHLYP, OPBE, and M06 functionals. The basis sets used are of double-ξ plus polarization quality with additional s- and p-type diffuse functions denoted DZP++. All cyclic and most acyclic stannylenes have been found to have triplet ground states. The most favored triplet state is that for the NHC (NMeCHCHNMe)Sn[double bond, length as m-dash]Sn: system, where the triplet state lies ∼20 kcal mol−1 below the singlet. The saturated cyclic systems are expected to be easier to synthesize, but the unsaturated cyclic counterparts have larger singlet–triplet splittings. A preparative outline based on retro-synthetic routes is briefly described.

Graphical abstract: Toward unsaturated stannylenes Y2Z [[double bond, length as m-dash]] Sn: and related compounds with triplet electronic ground states

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The article was received on 07 Jan 2016, accepted on 24 May 2016 and first published on 26 May 2016


Article type: Paper
DOI: 10.1039/C6RA00492J
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Citation: RSC Adv., 2016,6, 53749-53759
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    Toward unsaturated stannylenes Y2Z[double bond, length as m-dash]Sn: and related compounds with triplet electronic ground states

    A. Bundhun, M. R. Momeni, F. A. Shakib, P. Ramasami, P. P. Gaspar and H. F. Schaefer III, RSC Adv., 2016, 6, 53749
    DOI: 10.1039/C6RA00492J

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