Cesium and barium as honorary d elements: CsN7Ba as an example

Laura Gagliardi, Pekka Pyykkö

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

Quantum chemical calculations suggest that inverse sandwich compounds with the general formula MN7M′, where M is an alkali metal (K,Rb,Cs), N7 is a ten-π-electron ring, and M′ is an alkaline-earth metal (Ca,Sr,Ba), are local C7v; minima. Among these systems, the CsN7Ba molecule is the stablest of all and presents a barrier of 35 kcal/mol to dissociation towards CsNBa and three N2 molecules. Substantial 5d character is found in the bonding. Possible ways of making these high-energy compounds are discussed.

Original languageEnglish (US)
Pages (from-to)205-210
Number of pages6
JournalTheoretical Chemistry Accounts
Volume110
Issue number3
DOIs
StatePublished - Oct 2003

Keywords

  • Barium
  • CASSCF
  • Cesium
  • Honorary d elements B3LYP

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