Quantitative analysis of intermolecular interactions in 2,2’-((4-bromophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one): insights from crystal structure, PIXEL, Hirshfeld surfaces and QTAIM analysis

摘要: The crystallographic study of 2,2’-((4-bromophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) reveals that the compound crystallizes in centrosymmetric space group $$P2_{1}/c$$ . In solid state, structure title exhibits two strong intramolecular $$\hbox {O}{-}\hbox {H}\cdots \hbox { O}$$ hydrogen bonding interactions. Further, molecules are self-assembled by weak intermolecular {C}{-}\hbox {O}, \pi \cdots $$ and H}$$ Br}$$ contacts. Various interaction exist crystal their energetics quantified using PIXEL, DFT QTAIM analyses. Six different motifs identified from PIXEL calculation. Lattice energy calculation suggests dispersion has highest contribution for formation. relative contributions various contacts its closely related analogs evaluated Hirshfeld surface analysis decomposed fingerprint plots. common packing features between identified. quantitative molecular electrostatic potential diagram depicts binding sites which good agreement with compound. structures gas solvent phases compared experimental they superimposed very well. vibrational modes monomer four most stabilized dimers characterized both calculations. UV-Vis spectrum is calculated time dependent-DFT (TD-DFT) method spectrum. results indicate absorbance oscillator strength correlate well data. SYNOPSIS. Synthesis 2,2’-((4-bromophenyl)methylene) bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) reported. Molecules this {O}$$ , $$\pi interactions bromo derivative theoretical approaches.