Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective

Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective

The divergence of fluorine-based systems and significance of their nascent non-covalent chemistry in molecular assemblies are presented in a brief review of the field. Emphasis has been placed to show that type-I and -II halogen-centered F···F long-ranged intermolecu...

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Bibliographic Details
Main Authors: Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Koichi Yamashita
Format: Article
Language:English
Published: MDPI AG 2018-09-01
Series:Computation
Subjects:
fluorine-centered noncovalent interaction
attraction between negative sites
type-I and -II bonding topologies
ab initio calculations
RDG and QTAIM characterizations
EDA and MESP analyses
dispersion and polarization
Online Access:http://www.mdpi.com/2079-3197/6/4/51

Internet

http://www.mdpi.com/2079-3197/6/4/51

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