A Theoretical Approach towards Identification of External Electric Field Effect on (η5-C5H5)Me2Ta(η2-C6H4)

• Published in: Russian Journal of Physical Chemistry A 2019-03, Vol.93 (3), p.482-487
• Main Authors: Zandiyeh, Zoherh, Ghiasi, Reza
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Coordination compounds; Electric field strength; Electric fields; Organic chemistry; Physical Chemistry; Properties (attributes); Quantum chemistry; Quantum theory; Structure of Matter and Quantum Chemistry
• ISSN: 0036-0244; 1531-863X
• DOI: 10.1134/S0036024419030294

Quantum chemical investigation through MPW1PW91 DFT method are performed to analyze of the effect of external electric field on the structural, reactivity and electronic properties of (η 5 ‑C 5 H 5 )Me 2 Ta(η 2 -C 6 H 4 ) complex. Impacts of the external electric field on the different properties of this complex were examined over the electric field range of +0.01 to +0.11 a.u. According to the results, there are good correlations between the evaluated properties and strength of the external electric field. Furthermore, percentage compositions of the frontier orbitals in the absence and presence of the field were determined. Moreover, the bonding interaction that exist between (η 5 -C 5 Me 5 )TaMe 2 fragment of the complex and the benzyne ligand was evaluated using quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and localized-orbital locator (LOL) analyses in presence and absence of the external electric field.