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The Effect of trigonal bipyramidal distortion of pentacoordinate VIVO2+ species on their structural, electronic and spectroscopic parameters

Micera, Giovanni and Garribba, Eugenio (2011) The Effect of trigonal bipyramidal distortion of pentacoordinate VIVO2+ species on their structural, electronic and spectroscopic parameters. European Journal of Inorganic Chemistry , p. 3768-3780. eISSN 1099-0682. Article.

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DOI: 10.1002/ejic.201100422

Abstract

The effect of trigonal bipyramidal distortion of pentacoordinate VIVO2+ species on their structural, electronic and spectroscopic parameters was calculated by DFT methods. In particular i) the bis chelated species with [VO(LH–1)2]2– stoichiometry formed in water with five α-hydroxycarboxylic acid ligands [glycolic (glycH), lactic (lactH), 2-hydroxyisobutyric (2-hibH), 2-ethyl-2-hydroxybutyric (2-ehbH) and 2-isopropyl- 2-hydroxybutyric (2-iPrhbH) acids], ii) the bis complexes [VOL2] formed in the solid state with three salicylaldimine derivatives [N-methylsalicylaldimine (MeSalH), N-isopropyl-o-methylsalicylaldimine (iPr-MeSalH) and N-methyl-o-tertbutyl-p-methylsalicylaldimine (tBu-MeSalH)] and iii) the solid bis chelated compounds with composition [VOL2] formed with aminophenolate ligands {2-[(dimethylamino)methyl]-phenol (NMe2phenH), 2-(piperid-1-ylmethyl)-4-methylphenol (Pip-4MephenH), 2-[(dimethylamino)methyl]-6-tert-butylphenol (NMe2-tBuphenH)} were examined. The variation of the structural [bond lengths, axial and equatorial angles, value of ΔE(solv), molecular orbital composition and electronic structure], EPR (|Ax – Ay|, |Aiso|, |Az| and |gx – gy|), UV/Vis (Δλ = λ2 – λ3 and λ1), IR (νV=O) and electron spin echo envelope modulation (ESEEM) spectroscopic parameters (|AisoN|, CQ and η) as a function of the structural index of trigonality, τ = (β – α)/60 (where β and α are the angles subtended by vanadium between the two axial and equatorial donors), is illustrated.

Item Type:Article
ID Code:6400
Status:Published
Refereed:Yes
Uncontrolled Keywords:Vanadium, structure elucidation, EPR spectroscopy, UV/Vis spectroscopy, vibrational spectroscopy, density functional calculations
Subjects:Area 03 - Scienze chimiche > CHIM/03 Chimica generale e inorganica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Wiley
eISSN:1099-0682
Copyright Holders:© 2011 Wiley-VCH Verlag 3768 GmbH & Co. KGaA, Weinheim
Deposited On:24 Aug 2011 13:20

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