DOI: 10.1142/s0219633606002428. MAGNETIC EXCHANGE IN POLYNUCLEAR TRANSITION METAL SYSTEM: <i>AB INITIO</i> CASPT2 AND DENSITY FUNCTIONAL THEORY STUDY ON TRIANGULAR COPPER(II) COMPLEXES

MAGNETIC EXCHANGE IN POLYNUCLEAR TRANSITION METAL SYSTEM: AB INITIO CASPT2 AND DENSITY FUNCTIONAL THEORY STUDY ON TRIANGULAR COPPER(II) COMPLEXES

10.1142/s0219633606002428

Crossref journal-article

World Scientific Pub Co Pte Lt

Journal of Theoretical and Computational Chemistry (219)

Abstract

The magnetic exchange interactions for five representative triangular Copper(II) complexes: antiferromagnetic Cu 3( TiPB )6 (1), [ Cu 3(μ3- OH )( aaat )3( H 2 O )3]2+ (2), [ PPN ]2 [ Cu 3(μ3- O )(μ- pz )3 Cl 3] (3), [ PPN ][ Cu 3(μ3- OH )(μ- pz )3 Cl 3] (4) and ferromagnetic [ Cu 3(2- CH 3 C 6 H 4 CO 2)4{( C 2 H 5)2 NC 2 H 4 O }2 H 2 O ] (5) are investigated by using density functional theory combined with broken-symmetry approach (DFT-BS) and ab initio CASPT2 method. Our calculated results show that DFT-BS has remarkable dependence on the particular chosen XC functionals and is system-dependent, while the calculations at CASPT2 level of theory are able to give the accurate magnetic coupling constants. Qualitatively, the two theoretical methods reproduce consistently the linear correlation between the magnetic coupling constants and the departure of the (μ3- O ) oxygen atom from the { Cu3 } plane in the complexes (3) and (4). Spin population analyses reveal that the DFT-BS method overestimates the spin electronic delocalization from the Cu(II) center to the bridging ligands.

Bibliography

WEI, H., & CHEN, Z. (2006). MAGNETIC EXCHANGE IN POLYNUCLEAR TRANSITION METAL SYSTEM: AB INITIO CASPT2 AND DENSITY FUNCTIONAL THEORY STUDY ON TRIANGULAR COPPER(II) COMPLEXES. Journal of Theoretical and Computational Chemistry, 05(spec01), 501â514.

Authors 2

HAIYAN WEI (first)
ZHIDA CHEN (additional)

References 23 Referenced 3

10.1021/ja00015a057
{'key': 'rf2', 'volume-title': 'Magnetism: Molecules to Materials I, II, III', 'author': 'Miller J. S.', 'year': '2002'} / Magnetism: Molecules to Materials I, II, III by Miller J. S. (2002)
10.1002/1521-3765(20021004)8:19<4392::AID-CHEM4392>3.0.CO;2-5
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{'key': 'rf12', 'first-page': '1618', 'volume': '96', 'author': 'Andersson K.', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Andersson K.
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10.1080/02603599808032749

Dates

Type	When
Created	19 years ago (Aug. 18, 2006, 6:37 a.m.)
Deposited	6 years, 1 month ago (Aug. 6, 2019, 11:33 a.m.)
Indexed	2 years, 4 months ago (April 14, 2023, 9:17 a.m.)
Issued	19 years, 8 months ago (Jan. 1, 2006)
Published	19 years, 8 months ago (Jan. 1, 2006)
Published Online	13 years, 9 months ago (Nov. 21, 2011)
Published Print	19 years, 8 months ago (Jan. 1, 2006)

Funders 0

None

BibTeX

@article{WEI_2006, title={MAGNETIC EXCHANGE IN POLYNUCLEAR TRANSITION METAL SYSTEM: AB INITIO CASPT2 AND DENSITY FUNCTIONAL THEORY STUDY ON TRIANGULAR COPPER(II) COMPLEXES}, volume={05}, ISSN={1793-6888}, url={http://dx.doi.org/10.1142/s0219633606002428}, DOI={10.1142/s0219633606002428}, number={spec01}, journal={Journal of Theoretical and Computational Chemistry}, publisher={World Scientific Pub Co Pte Lt}, author={WEI, HAIYAN and CHEN, ZHIDA}, year={2006}, month=jan, pages={501–514} }

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