Chromium Tricarbonyl η6‐Complexes of [3]Cyclacene – A DFT Study. Issue 7 (17th January 2014)

• Record Type: Journal Article
• Authors: Türker, Lemi
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 640:Issue 7(2014)
• Page Start: 1378
• Page End: 1384
• Publication Date: 2014-01-17
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201300544
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Chromium tricarbonyl η⁶ complexes of <xref ref-type="link" rid="bib3">3</xref>cyclacene are considered quantum chemically at the levels of B3LYP/6‐31G(d), B3LYP/6‐31++G(d, p), B3LYP/LANL2DZ, and RF/6‐31G(d, p)//B3LYP/6‐31++G(d, p). One of the complexes involves the top ring (A‐type) and the other one (B‐type) makes use of ring of the acene belt of the cyclacene in the complex formation. Energy calculations reveal that B‐type complex is more stable than A‐type. Some geometrical and quantum chemical properties were obtained. Additionally, vibrational and UV/Vis spectra of the complexes were produced.</p> </abstract>