NDLI: Theoretical study of π-complexes Ti(P)L of titanium porphyrin with ligands containing multiple bonds C-C, C-N, and N-N

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Russian Journal of Inorganic Chemistry : Volume 55, Issue 1, January 2010

Russian Journal of Inorganic Chemistry : Volume 54

Russian Journal of Inorganic Chemistry : Volume 53

Russian Journal of Inorganic Chemistry : Volume 52

Russian Journal of Inorganic Chemistry : Volume 51

Theoretical study of π-complexes Ti(P)L of titanium porphyrin with ligands containing multiple bonds C-C, C-N, and N-N

Content Provider	Springer Nature Link
Author	Makarov, A. V. Charkin, O. P. Klimenko, N. M.
Copyright Year	2010
Abstract	The structural parameters, energies, and spectroscopic characteristics of singlet and triplet titanium porphyrin π-complexes Ti(P)(π-L) (P = C$_{20}$H$_{12}$N$_{4}$) with the axial ligands L = C$_{2}$H$_{2}$, C$_{2}$H$_{4}$, N$_{2}$H$_{2}$, HCN, C$_{6}$H$_{6}$, N$_{2}$, and C$_{60}$ coordinated to the Ti atom through C-C, C-N, and N-N multiple bonds have been calculated by the density functional theory B3LYP method. The changes in the calculated properties of the π-complexes as compared with the properties of the isolated (uncoordinated) Ti(P) and L molecules have been examined. The activation of multiple bonds on coordination to the titanium atom is manifested in (i) their sharp weakening and elongation by 0.10–0.20 Å or more, (ii) a long-wavelength shift of their stretching modes by 300-500 cm$^{-1}$ or more, (iii) considerable electron density transfer from the porphyrin ring (P ring) to the ligand and the corresponding ligand distortion and polarization, (iv) a strong displacement (0.5-6 Å) of the Ti atom from the P ring plane toward the π-ligand and the dome distortion of the P ring. For the Ti(P)(π-L) systems, the addition of the second axial π-ligand to form six-coordinate ππ-complexes is not typical. In the Ti(P)(π-L)$_{2}$ with identical ligands, the Ti atom is strongly displaced out of the P ring plane toward one of the ligands and the second ligand is repulsed from the P ring and actually removed from the metal coordination sphere. In the Ti(P)(π-L) (π-L’) complexes with different ligands, according to the relative strength of the Ti–L and Ti-L’ bonds, which decreases in the series N$_{2}$H$_{2}$ > C$_{2}$H$_{2}$ > HCN > C$_{60}$ > C$_{2}$H$_{4}$ > C$_{6}$H$_{6}$ > N$_{2}$, the weaker ligand is forced out by the stronger ligand (acetylene is pushed out of the coordination sphere by diimine; ethylene, by acetylene and fullerene; fullerene, by hydrogen cyanide; etc.). In mixed πσ-complexes Ti(P)(π-L)(CO) in the singlet state, acetylene pushes out the CO group; conversely, in the triplet state, acetylene is pushed out by carbonyl. There is a trend in the behavior of the activation effects along the series of the above ligands and with a change in the electronic state multiplicity of the complexes.
Starting Page	229
Ending Page	237
Page Count	9
File Format	PDF
ISSN	00360236
Journal	Russian Journal of Inorganic Chemistry
Volume Number	55
Issue Number	2
e-ISSN	15318613
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2010-03-09
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Materials Science Inorganic Chemistry

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