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A combined computational and experimental study on the hydrogen bonding with chloride ion in a crab-claw like site of a new chromium Schiff base complex
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-8453-5664
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2016 (English)In: Inorganica Chimica Acta, ISSN 0020-1693, E-ISSN 1873-3255, Vol. 44, p. 150-161Article in journal (Refereed) Published
Abstract [en]

A combined experimental and computational study to understand the nature of the hydrogen bonding ina crab-claw site of a new synthesized chromium Schiff base complex is reported. The fully optimizedequilibrium structures of the Cr(III) complex in the presence and absence of chloride ion are obtainedat the B3LYP functional in conjunction with LanL2DZ basis set. The crystal structure of the chromiumSchiff base complex consists of [CrL2]+ cation, in which L is a tridentate Schiff base ligand with full nameof N-(2-(2-hydroxyethylamino)ethyl)5-methoxysalicylideneimine, and a chloride anion, in the asymmetricunit. The chromium(III) cation possesses a distorted octahedral geometry, coordinated with four nitrogenand two phenoxo oxygen atoms derived from two chelate Schiff base ligands. The harmonicvibrational frequencies, infrared intensities and Raman scattering activities of the complexes are alsoreported. The scaled computational geometry and vibrational wavenumbers are in very good agreementwith the experimental values of single crystal X-ray diffraction and FT-IR, respectively. The electronicproperties calculations of the complexes are also performed at the TD-B3LYP/LanL2DZ level of theory.The spectroscopic excitation parameters obtained for frontier molecular orbitals of the complexes arereported as well. These findings are in good agreement with the experimental UV–Vis diffuse-reflectancespectroscopy. Parabolic diagrams are derived for the chloride insertion and hydrogen bonding in thecrab-claw site with the average optimized H H distances of the effective hydrogen atoms in the crabclawsite as reaction coordinate.

Place, publisher, year, edition, pages
2016. Vol. 44, p. 150-161
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-215152ISI: 000375125000022Scopus ID: 2-s2.0-84963596227OAI: oai:DiVA.org:kth-215152DiVA, id: diva2:1146659
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QC 20171004

Available from: 2017-10-03 Created: 2017-10-03 Last updated: 2017-10-04Bibliographically approved

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Farahani, Pooria

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