Study of the nature of π-interactions between non-aromatic systems by x-ray charge density and crystallography under extreme conditions

Milašinović, Valentina (2021) Study of the nature of π-interactions between non-aromatic systems by x-ray charge density and crystallography under extreme conditions. Doctoral thesis, Sveučilište u Zagrebu, Prirodoslovno-matematički fakultet.

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Abstract

The main goal of the Ph.D. thesis is detailed study of the nature of π-interactions of the non-aromatic rings by a combination of advanced diffraction methods. π-Interactions explained and described in this work are partially covalent multicentric bond between semiquinone radicals (pancake bonds) and an anion–π interaction between quinone rings and iodide anions. The nature of π-interactions of the non-aromatic systems was investigated by experimental X-ray charge density, X-ray charge density by transferrable aspherical atom model, and high-pressure and variable-temperature single-crystal X-ray diffraction. Charge density analyses were revealed existence of partially covalent multicentric bond in all of three studied semiquinoid systems. Iodide···quinone contact was defined as an electrostatic interaction. The unit-cell parameters, distances between ring planes and iodide···quinone distances were increased with increasing temperature. The covalent component of the multicentric interaction of two studied systems was increased with high pressure and the phase transitions were caused.

Item Type:	Thesis (Doctoral thesis)
Uncontrolled Keywords:	charge density; crystallography; high pressure; π-interactions; multicentric bonding; non-aromatic rings
Subjects:	NATURAL SCIENCES > Chemistry NATURAL SCIENCES > Chemistry > Physical Chemistry NATURAL SCIENCES > Chemistry > Inorganic Chemistry
Divisions:	Division of Physical Chemistry
Depositing User:	Valentina Milašinović
Date Deposited:	28 Jun 2023 12:43
URI:	http://fulir.irb.hr/id/eprint/7999

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