An "Intermediate Spin" Nickel hydride complex stemming from delocalized Ni2??-H)2 bonding

Shu A. Yao; Amanda R. Corcos; Ivan Infante; Elizabeth A. Hillard; Rodolphe Cl??rac; John F. Berry

doi:10.1021/ja507342a

An "Intermediate Spin" Nickel hydride complex stemming from delocalized Ni2??-H)2 bonding

Shu A. Yao, Amanda R. Corcos, Ivan Infante, Elizabeth A. Hillard, Rodolphe Cl??rac, John F. Berry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

The nickel hydride complex [Cp'Ni(μ-H)]2 (1, Cp' = 1,2,3,4-tetraisopropylcyclopentadienyl) is found to have a strikingly short Ni-Ni distance of 2.28638(3) Å. Variable temperature and field magnetic measurements indicate an unexpected triplet ground state for 1 with a large zero-field splitting of +90 K (63 cm(-1)). Electronic structure calculations (DFT and CASSCF/CASPT2) explain this ground state as arising from half occupation of two nearly degenerate Ni-Ni π* orbitals.

Original language	English
Pages (from-to)	13538-13541
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	136
Issue number	39
DOIs	https://doi.org/10.1021/ja507342a
Publication status	Published - 1 Oct 2014
Externally published	Yes

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@article{25959f08f54d47c4be4237236eec0c48,

title = "An {"}Intermediate Spin{"} Nickel hydride complex stemming from delocalized Ni2??-H)2 bonding",

abstract = "The nickel hydride complex [Cp'Ni(μ-H)]2 (1, Cp' = 1,2,3,4-tetraisopropylcyclopentadienyl) is found to have a strikingly short Ni-Ni distance of 2.28638(3) {\AA}. Variable temperature and field magnetic measurements indicate an unexpected triplet ground state for 1 with a large zero-field splitting of +90 K (63 cm(-1)). Electronic structure calculations (DFT and CASSCF/CASPT2) explain this ground state as arising from half occupation of two nearly degenerate Ni-Ni π* orbitals.",

author = "Yao, {Shu A.} and Corcos, {Amanda R.} and Ivan Infante and Hillard, {Elizabeth A.} and Rodolphe Cl??rac and Berry, {John F.}",

year = "2014",

month = oct,

day = "1",

doi = "10.1021/ja507342a",

language = "English",

volume = "136",

pages = "13538--13541",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

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TY - JOUR

T1 - An "Intermediate Spin" Nickel hydride complex stemming from delocalized Ni2??-H)2 bonding

AU - Yao, Shu A.

AU - Corcos, Amanda R.

AU - Infante, Ivan

AU - Hillard, Elizabeth A.

AU - Cl??rac, Rodolphe

AU - Berry, John F.

PY - 2014/10/1

Y1 - 2014/10/1

N2 - The nickel hydride complex [Cp'Ni(μ-H)]2 (1, Cp' = 1,2,3,4-tetraisopropylcyclopentadienyl) is found to have a strikingly short Ni-Ni distance of 2.28638(3) Å. Variable temperature and field magnetic measurements indicate an unexpected triplet ground state for 1 with a large zero-field splitting of +90 K (63 cm(-1)). Electronic structure calculations (DFT and CASSCF/CASPT2) explain this ground state as arising from half occupation of two nearly degenerate Ni-Ni π* orbitals.

AB - The nickel hydride complex [Cp'Ni(μ-H)]2 (1, Cp' = 1,2,3,4-tetraisopropylcyclopentadienyl) is found to have a strikingly short Ni-Ni distance of 2.28638(3) Å. Variable temperature and field magnetic measurements indicate an unexpected triplet ground state for 1 with a large zero-field splitting of +90 K (63 cm(-1)). Electronic structure calculations (DFT and CASSCF/CASPT2) explain this ground state as arising from half occupation of two nearly degenerate Ni-Ni π* orbitals.

U2 - 10.1021/ja507342a

DO - 10.1021/ja507342a

M3 - Article

C2 - 25208308

VL - 136

SP - 13538

EP - 13541

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 39

ER -

An "Intermediate Spin" Nickel hydride complex stemming from delocalized Ni2??-H)2 bonding

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