Exploring Cyclopentadienone Antiaromaticity: Charge Density Studies of Various Tetracyclones

Pal, Rumpa and Mukherjee, Somnath and Chandrasekhar, S and Row, Guru TN (2014) Exploring Cyclopentadienone Antiaromaticity: Charge Density Studies of Various Tetracyclones. In: JOURNAL OF PHYSICAL CHEMISTRY A, 118 (19). pp. 3479-3489.

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Abstract

A systematic study of six tetracyclones has been carried out using experimental and theoretical charge density analysis. A three pronged approach based on quantum theory of atoms in molecules (QTAIM), nucleus independent chemical shifts (NICS) criterion, and source function (SF) contributions has been performed to establish the degree of antiaromaticity of the central five-membered ring in all the derivatives. Electrostatic potentials mapped on the isodensity surface show that electron withdrawing substituents turn both C and O atoms of the carbonyl group more electropositive while retaining the direction of polarity.

Item Type:	Journal Article
Publication:	JOURNAL OF PHYSICAL CHEMISTRY A
Publisher:	AMER CHEMICAL SOC
Additional Information:	copyright for this article belongs to AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	16 Jun 2014 10:31
Last Modified:	16 Jun 2014 10:31
URI:	http://eprints.iisc.ac.in/id/eprint/49250

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