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, cilt.1155, ss.310-319, 2018 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1155
- Basım Tarihi: 2018
- Doi Numarası: 10.1016/j.molstruc.2017.10.069
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.310-319
- Anahtar Kelimeler: Phthalonitrile, Sulfonyl, Sulfanyl, Substitution pattern, Structural analysis, IR spectroscopy, Hirshfeld analysis
- Sağlık Bilimleri Üniversitesi Adresli: Evet
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.