New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule

Gagliardi, Laura

doi:10.1021/ja0260216

Scientific article

English

New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule

Contributors

Gagliardi, Laura

Published in

Journal of the American Chemical Society, vol. 124, no. 29, p. 8757-8761

Publication date

2002

Abstract

The existence of a series of triatomic molecules with the general formula MNM', where M is an alkaline metal (K, Rb, Cs), and M' is an alkaline earth metal (Ca, Sr, Ba), has been predicted by quantum chemical methods. Among these, the CsNBa molecule shows a feature not found before, the presence of a multiple bond between barium and nitrogen. As a consequence of this novel bonding situation, the molecule is linear. The same holds for all Ba triatomics, MNBa, independent of the nature of the alkali M atom, and for all Sr compounds, MNSr. The presence of a multiple bond makes CsNBa, and other related Ba and Sr molecules, particularly stable and appealing experimentally. The systems with the alkaline earth metal M' = Ca, on the other hand, turned out to be bent. Calculations have also been performed on the negative ions BaN- and CaN-, which form a well-defined entity in the MNM' systems (M' = Ba, Ca). The results show that the two ions have a different electronic structure in the ground state, which is one reason for the different properties of the MNM' systems and explains why the molecules containing the BaN- moiety are linear, while those containing CaN- are bent.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

UNIGE research groups

Groupe Gagliardi

Citation (ISO format)

GAGLIARDI, Laura. New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule. In: Journal of the American Chemical Society, 2002, vol. 124, n° 29, p. 8757–8761. doi: 10.1021/ja0260216

Article (Published version)

Identifiers

PID : unige:3523
DOI : 10.1021/ja0260216

Additional URL for this publication

http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2002/124/i29/pdf/ja0260216.pdf

Journal ISSN

0002-7863

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02/10/2009 15:17:41

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02/10/2009 15:17:41

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14/03/2023 15:15:07

Status update

14/03/2023 15:15:07

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10/06/2025 21:29:15

New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in the CsNBa Molecule

Contributors

Published in

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Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

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Additional URL for this publication

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Technical informations

Creation

First validation

Update

Status update

Last indexation