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- W2524932600 abstract "Experimental charge density distribution in 2-chloro-4-fluorobenzoic acid and 4-fluorobenzamide has been carried out using high resolution X-ray diffraction data collected at 100 K using Hansen-Coppens multipolar formalism of electron density. These compounds display short Cl center dot center dot center dot F and F center dot center dot center dot F interactions, respectively. The experimental results are compared with the theoretical charge densities using theoretical structure factors obtained from periodic quantum calculation at the B3LYP/6-31G** level. The topological features were derived from Bader's ``atoms in molecules'' (AIM) approach. Intermolecular Cl center dot center dot center dot F interaction in 2-chloro-4-fluorobenzoic acid is attractive in nature (type II interaction) while the nature of F center dot center dot center dot F interactions in 4-fluorobenzamide shows indication of a minor decrease in repulsion (type I interaction), though the extent of polarization on the fluorine atom is arguably small." @default.
- W2524932600 created "2016-10-07" @default.
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- W2524932600 date "2011-04-01" @default.
- W2524932600 modified "2023-09-27" @default.
- W2524932600 title "Charge Density Analysis of Heterohalogen (Cl center dot center dot center dot F) and Homohalogen (F center dot center dot center dot F) Intermolecular Interactions" @default.
- W2524932600 hasPublicationYear "2011" @default.
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