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

Önal, Emel; Okyay, Tuğba; EKİNEKER, GÜLÇİN; İşci, Ümit; Ahsen, Vefa; Berber, Savaş; Zorlu, Yunus; Dumoulin, Fabienne

doi:10.1016/j.molstruc.2017.10.069

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

Önal E., Okyay T. M., EKİNEKER G., İşci Ü., Ahsen V., Berber S., ...Daha Fazla

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: Hirshfeld analysis, IR spectroscopy, Phthalonitrile, Structural analysis, Substitution pattern, Sulfanyl, Sulfonyl
Trakya Üniversitesi Adresli: Hayır

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.