DFT description of the magnetic structure of polynuclear transition‐metal clusters: The complexes [{Cu(bpca) 2 (H 2 O) 2 }{Cu(NO 3 ) 2 } 2 ], (bpca = Bis(2‐pyridylcarbonyl)amine), and [Cu(DBSQ)(C 2 H 5 O)] 2 , (DBSQ = 3,5‐di‐ tert ‐butyl‐semiquinonato) | Zendy

Bencini Alessandro | Zendy; Totti Federico | Zendy

Premium

DFT description of the magnetic structure of polynuclear transition‐metal clusters: The complexes [{Cu(bpca) 2 (H 2 O) 2 }{Cu(NO 3 ) 2 } 2 ], (bpca = Bis(2‐pyridylcarbonyl)amine), and [Cu(DBSQ)(C 2 H 5 O)] 2 , (DBSQ = 3,5‐di‐ tert ‐butyl‐semiquinonato)

Author(s) -

Bencini Alessandro,

Totti Federico

Publication year - 2004

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.20342

Subject(s) - transition metal , chemistry , crystallography , symmetry (geometry) , copper , computational chemistry , catalysis , geometry , mathematics , biochemistry , organic chemistry

Broken symmetry B3LYP‐DFT calculations on three‐ and four‐spin systems, namely the complexes [{Cu(bpca) 2 (H 2 O) 2 }{Cu(NO 3 ) 2 } 2 ], (bpca = Bis(2‐pyridylcarbonyl)amine), 1, and [Cu(DBSQ)(C 2 H 5 O)] 2 , (DBSQ = 3,5‐di‐ tert ‐butyl‐semiquinonato), 2, have been performed. A procedure to compute the exchange coupling constants through the use of a complete set of broken symmetry determinants is suggested. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research