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

Laura Gagliardi; Pekka Pyykkö

doi:10.1007/s00214-003-0485-8

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

Laura Gagliardi, Pekka Pyykkö

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

51 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 C_7v; 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 language	English (US)
Pages (from-to)	205-210
Number of pages	6
Journal	Theoretical Chemistry Accounts
Volume	110
Issue number	3
DOIs	https://doi.org/10.1007/s00214-003-0485-8
State	Published - Oct 2003

Keywords

Barium
CASSCF
Cesium
Honorary d elements B3LYP

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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.",

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AB - 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.

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