Sulfanyl vs sulfonyl, 4,5-vs 3,6-position. How structural variations in phthalonitrile substitution affect their infra-red, crystallographic and Hirshfeld surface analyses


Onal E., Okyay T. M. , Ekineker G., Isci U., Ahsen V., Berber S., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1155, ss.310-319, 2018 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 1155
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.molstruc.2017.10.069
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.310-319

Özet

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.