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Volumn 111, Issue 25, 2007, Pages 5515-5522

Theoretical study of low-spin, high-spin, and intermediate-spin states of [FeIII(pap)2]+ (pap = N-2-pyridylmethylidene-2- hydroxyphenylaminato). Mechanism of light-induced excited spin state trapping

(4) Ando, Hideo a Nakao, Yoshihide a Sato, Hirofumi a Sakaki, Shigeyoshi a,b

a KYOTO UNIVERSITY (Japan)

b KYOTO UNIVERSITY (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; EXCITED STATES; IRON; LIGANDS; POTENTIAL ENERGY SURFACES;

EXCITED SPIN STATE TRAPPING; SPIN CONVERSION; TRANSITION ENERGY;

POSITIVE IONS;

EID: 34547347295 PISSN: 10895639 EISSN: None Source Type: Journal
DOI: 10.1021/jp0714163 Document Type: Article

Times cited : (30)

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57
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- When the ds orbital is singly occupied instead of the d4 orbital, the Fe-O2, Fe-N1, Fe-N2, and Fe-N 4 distances become longer. We tried to optimize such geometry with the singly occupied d5 orbital, but the optimized geometry is the same as the present one in which the d4 orbital is singly occupied. This means that the geometry with the long Fe-O2, Fe-N1, Fe-N2, and Fe-N4 bonds is less stable than that with the long Fe-O1 and Fe-N3 bonds. As a result, the Fe-O 1 and Fe-N3 bonds become longer, and the d4 orbital is singly occupied in the quartet spin state
- 4 orbital is singly occupied in the quartet spin state.

58
- 34547285181
- It is likely that the Fe-N2 and Fe-N3 distances are influenced by the presence of anion and/or the crystal packing in the sextet spin state, as discussed in the text. Thus, the large discrepancies in ΔRHL(Fe-N2) and ΔRHL(Fe-N 3) between experimental value and computational one do not mean that the geometry optimization is not performed well
- 3) between experimental value and computational one do not mean that the geometry optimization is not performed well.

59
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- The HOMO of the pap anion is mainly involved
- (a) The HOMO of the pap anion is mainly involved.

60
- 34547258163
- The LUMO of the pap anion is mainly involved
- (b) The LUMO of the pap anion is mainly involved.

61
- 34547272070
- The HOMO-3 of the pap anion is mainly involved.
- (c) The HOMO-3 of the pap anion is mainly involved.

62
- 34547324561
- In [FeIII(pap)2, the HOMO of the pap anion forms in-phase and out-of-phase combinations with the HOMO of the other pap anion (see Supporting Information Scheme S1, FeIII(pap) 2, exhibits the LLCT transitions at 2.16 and 2.48 eV. The out-of-phase combination of HOMOs of the pap anions mainly participates in the former LLCT transition and the in-phase combination mainly participates in the latter one. Because the t2g-like d orbital interacts not with the out-of-phase combination but with the in-phase combination, the former LLCT transition is similar to but the latter one considerably different from the LLCT transition of the pap anion. Here, we compared the former LLCT transition of [FeIII(pap)2, with the LLCT transition of the pap anion
- + with the LLCT transition of the pap anion.

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