NDLI: Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects

Content Provider	Springer Nature Link
Author	Matczak, Piotr Domagała, Małgorzata Domagała, Sławomir
Copyright Year	2015
Abstract	The conformational behavior of ten diheteroaryl ketones and thioketones is investigated using various quantum chemical methods. These ketones and thioketones are formed by the disubstitution of formaldehyde and thioformaldehyde with such a heteroaryl group as 2-furanyl, 2-thiophenyl, 2-selenophenyl, 2-pyrrolyl or 1-methyl-2-pyrrolyl. For these compounds, their conformational preference and the energetic ordering of their conformers are determined at the MP2 and B3LYP levels of theory. Energetic barriers resulting from the interconversion between conformations are also estimated. The natural bond orbital (NBO) and interacting quantum atoms (IQA) methods are used to study fundamental intramolecular energetic effects influencing the stability of individual conformers. The results of the two methods indicate the great significance of the effect associated with electron delocalization (in the form of either NBO donor–acceptor interactions or the IQA interatomic exchange–correlation interaction energy) in governing the conformational behavior of the investigated diheteroaryl ketones and thioketones.
Starting Page	855
Ending Page	869
Page Count	15
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	27
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2015-08-04
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Diheteroaryl ketones Diheteroaryl thioketones Conformation Quantum chemical calculations Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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