η5-N5--metal-η7- N73-: A new class of compounds

Laura Gagliardi; Pekka Pyykkö

doi:10.1021/jp0155821

η⁵-N₅^--metal-η⁷- N₇^3-: A new class of compounds

Laura Gagliardi
, Pekka Pyykkö

Chemistry (Twin Cities)

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

81 Scopus citations

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).

Original language	English (US)
Pages (from-to)	4690-4694
Number of pages	5
Journal	Journal of Physical Chemistry A
Volume	106
Issue number	18
DOIs	https://doi.org/10.1021/jp0155821
State	Published - May 9 2002

Publisher link

10.1021/jp0155821

Find It

Find It at U of M Libraries

Cite this

@article{c646331d38d0431ba474eb71d3cdd4d6,

title = "η5-N5--metal-η7- N73-: A new class of compounds",

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).",

author = "Laura Gagliardi and Pekka Pyykk{\"o}",

year = "2002",

month = may,

day = "9",

doi = "10.1021/jp0155821",

language = "English (US)",

volume = "106",

pages = "4690--4694",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "18",

}

TY - JOUR

T1 - η5-N5--metal-η7- N73-

T2 - A new class of compounds

AU - Gagliardi, Laura

AU - Pyykkö, Pekka

PY - 2002/5/9

Y1 - 2002/5/9

N2 - 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).

AB - 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).

UR - https://www.scopus.com/pages/publications/0037046742

UR - https://www.scopus.com/pages/publications/0037046742#tab=citedBy

U2 - 10.1021/jp0155821

DO - 10.1021/jp0155821

M3 - Article

AN - SCOPUS:0037046742

SN - 1089-5639

VL - 106

SP - 4690

EP - 4694

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 18

ER -

η⁵-N₅^--metal-η⁷- N₇^3-: A new class of compounds

Abstract

Publisher link

Find It

Other files and links

Fingerprint

Cite this