Literature DB >> 16593203

Ab initio calculations of dilithiopropenes.

D Kost1, J Klein, A Streitwieser, G W Schriver.   

Abstract

Ab initio molecular orbital calculations with the 3-21G basis set show the most stable dilithiopropene structure to be the di-pi lithium-bridged structure VI of 1,3-dilithiopropene. This structure is most simply regarded as an ion triplet of two lithium cations and a propenylidene dianion.

Entities:  

Year:  1982        PMID: 16593203      PMCID: PMC346543          DOI: 10.1073/pnas.79.12.3922

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN: 0027-8424            Impact factor:   11.205


  1 in total

1.  Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li.

Authors:  Hélène Gérard; Patrick Chaquin; Jacques Maddaluno
Journal:  J Mol Model       Date:  2020-02-13       Impact factor: 1.810

  1 in total

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