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Titolo:
EFFECT OF THE 5TH COORDINATION SITE ON THE SPIN STATES OF BIS(BENZOYLACETYLACETANATO) BISPYRIDINEDICOPPER(II) COMPLEX
Autore:
MANDAL PK; MANOHARAN PT;
Indirizzi:
INDIAN INST TECHNOL,DEPT CHEM MADRAS 600036 TAMIL NADU INDIA INDIAN INST TECHNOL,DEPT CHEM MADRAS 600036 TAMIL NADU INDIA
Titolo Testata:
Chemical physics letters
fascicolo: 4-6, volume: 210, anno: 1993,
pagine: 463 - 470
SICI:
0009-2614(1993)210:4-6<463:EOT5CS>2.0.ZU;2-G
Fonte:
ISI
Lingua:
ENG
Soggetto:
MAGNETIC-PROPERTIES; COPPER(II) COMPLEXES; DIMERS; EXCHANGE; HUBBARD; IONS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
36
Recensione:
Indirizzi per estratti:
Citazione:
P.K. Mandal e P.T. Manoharan, "EFFECT OF THE 5TH COORDINATION SITE ON THE SPIN STATES OF BIS(BENZOYLACETYLACETANATO) BISPYRIDINEDICOPPER(II) COMPLEX", Chemical physics letters, 210(4-6), 1993, pp. 463-470

Abstract

The spin and charge excitation gap and spin density have been calculated for bis(benzoylacetylacetanato)bispyridinedicopper(II) using a valence bond basis and model Hamiltonian based on the Pariser-Parr-Pople (PPP) approximation. The singlet-triplet energy gap depends upon the exchange interaction (K(OO)) of the bridging oxygen atom. The results of this 12-orbital, 18-electron system are compared with those of a 10-orbital, 14-electron system, viz. bis(benzoylacetylacetanato)dicopper(II), the latter without axial ligation. Changing the nitrogen to oxygen in the fifth coordination site does not seem to affect the singlet-triplet energy gap and spin and charge density on the copper(II) atoms. The results indicate that K(OO), which is sensitive to geometry, plays a decisive role in determining the excitation gap.

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Documento generato il 28/11/20 alle ore 15:11:58