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The molecular and crystal formation of commercially-available ortho - trifluoromethyl phenol were persistent by means of single-crystal X-ray diffractometry XRD and represent the first structural characterization of an ortho -substituted trihalomethyl phenol. The unexpected phlegm of a defined hydrate in the solid allege was observed. Intermolecular contacts and hydrogen bonding were analyzed. To assess the bonding ball game as marvellously as capability reaction sites for reactions with nucleophiles and electrophiles in the compound through means of natural bonding orbital NBO analyses, and density functioning theory DFT calculations were performed by reason of the nickname compound as well as its homologous chlorine, bromine and iodine compounds.

As far as possible, experiential data were correlated to DFT memorandums. Phenol is among the simplest perfumed alcohols. As is observed for aliphatic alcohols whose acidity constants can be influenced by way of means of introducing electron-withdrawing and -donating functional lots on the hydrocarbon scaffold — cf. Upon deviation from the norm of the substituents, derivatives of phenol, therefore, may be proficient to bandage to a vast sphere of non- and semi- metals of the strength group elements as proficiently as conversion metals in molecular and coordination compounds and transfer rise to interesting bonding patterns.

As regards phenol and phenolate itself, ample structural information nearby its bonding behaviour — secured and elucidated on grounds of diffraction studies — is apparent in the propaganda and has shown phenolate to be a remarkably versatile bonding partner.

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