Sulfanyl vs sulfonyl, 4,5-vs 3,6-position. How structural variations in phthalonitrile substitution affect their infra-red, crystallographic and Hirshfeld surface analyses
JOURNAL OF MOLECULAR STRUCTURE, vol.1155, pp.310-319, 2018 (Journal Indexed in SCI)
Article / Article
Title of Journal :
JOURNAL OF MOLECULAR STRUCTURE
Two structural factors (sulfonyl vs sulfanyl, 4,5- vs 3,6- position) of phthalonitriles - which are used in several material-related applications - have been comparatively investigated in terms of crystallographic properties and Hirshfeld surface analyses. The unexpected FT-IR spectra of the sulfonyl-substituted derivatives have been supported by DFT calculations.