Quantum-chemical study of the structure of amidinyltetramethoxycarbonylcyclopentadiene and its Hg(II) and Tl(I) complexes

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Abstract

DFT CAM-B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p)/SDD calculations showed that the polydentate amidinyltetramethoxycarbonylcyclopentadienyl ligand and its Hg(II) and Tl(I) complexes are the most stable in the form of ylide isomers, in which the hydrogen or metal atom is bonded to the terminal nitrogen atom of the amidinium fragment and in the case of metal complexes, it is additionally coordinated by the π -system of the cyclopentadiene ring. Alternative isomers in which hydrogen or metal atoms are bonded to carbon atoms of the cyclopentadiene ring or to carbonyl oxygen atoms of methoxycarbonyl substituents are energetically less stable at Δ E ZPE = 4.1-15.1 kcal/mol.

About the authors

G. A Dushenko

Institute of Physical and Organic Chemistry of Southern Federal University

Email: gadushenko@sfedu.ru

I. E Mikhailov

Institute of Physical and Organic Chemistry of Southern Federal University

O. I Mikhailova

Institute of Physical and Organic Chemistry of Southern Federal University

R. M Minyaev

Institute of Physical and Organic Chemistry of Southern Federal University

V. I Minkin

Institute of Physical and Organic Chemistry of Southern Federal University

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