NDLI: Ab initio study of charge transfer between lithium and para-disubstituted benzenes

Content Provider	Springer Nature Link
Author	Sadlej Soswska, Nina
Copyright Year	2015
Abstract	The present work examines how substituents affect the interaction of lithium with the benzene ring and considers whether two configurations, “loose” and “tight,” can be found for the investigated set of complexes as in the lithium complexes with polyaromatic hydrocarbons. The two conformations were actually found for the electron-donating substituents, whereas for the electron-withdrawing substituents, CF$_{3}$ and NO$_{2}$, only tight conformation could be optimized. For complexes in the loose conformation [with the N(CH$_{3}$)$_{2}$, NH$_{2}$, OH, H, Cl, and CH$_{3}$ substituents], the transfer of electron density was directed from the region occupied by a disubstituted benzene to that occupied by Li. The amount of transferred density was very similar for all the complexes (0.21–0.25 a.u.). By contrast, in the tight complexes, the density transfer direction was opposite and the amount of the transferred density depended on the electronegativity of the substituents on benzene ring, being −0.09, −0.09, −0.13, −0.15, −0.15, −0.20, and −0.30 a.u. for N(CH$_{3}$)$_{2}$, NH$_{2}$, OH, H, Cl, CF$_{3}$, and NO$_{2}$, respectively. Geometries of the loose and tight conformations differed notably. The six-membered ring was significantly more warped in the tight conformation than in the loose one: In the latter, the ring was nearly planar, whereas in the former, the ring had the boat structure.
Starting Page	801
Ending Page	807
Page Count	7
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	27
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2015-07-16
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Transfer of electron density Complex with Li Disubstituted benzenes 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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