η5-N5- -Metal-η7-N73-: A New Class of Compounds

Gagliardi, Laura; Pyykkö, Pekka

doi:10.1021/jp0155821

Scientific article

English

η5-N5- -Metal-η7-N73-: A New Class of Compounds

Contributors

Gagliardi, Laura; Pyykkö, Pekka

Published in

The journal of physical chemistry. A, vol. 106, no. 18, p. 4690-4694

Publication date

2002

Abstract

Ab initio calculations at the B3LYP and MP2 levels suggest that a series of compounds with the general formula N5MN7 (M = Ti, Zr, Hf, Th) are locally stable. These compounds are thermodynamically at least as stable as the recently suggested ScN7 molecule. N5ThN7 seems the most stable of all. It lies 21.5 kcal/mol below a transition state, corresponding to the opening of one N−N bond in the N7 ring, and only 132 kcal/mol above Th + 6 N2, or 22 kcal/(mol N2).

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, PYYKKÖ, Pekka. η5-N5- -Metal-η7-N73-: A New Class of Compounds. In: The journal of physical chemistry. A, 2002, vol. 106, n° 18, p. 4690–4694. doi: 10.1021/jp0155821

Article (Published version)

Identifiers

PID : unige:3524
DOI : 10.1021/jp0155821

Additional URL for this publication

http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2002/106/i18/pdf/jp0155821.pdf

Journal ISSN

1089-5639

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565downloads

Creation

02/10/2009 15:17:42

First validation

02/10/2009 15:17:42

Update

14/03/2023 15:15:08

Status update

14/03/2023 15:15:08

Last indexation

10/06/2025 21:29:17

η5-N5- -Metal-η7-N73-: A New Class of Compounds

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

Main files (1)

Identifiers

Additional URL for this publication

Journal ISSN

Technical informations

Creation

First validation

Update

Status update

Last indexation