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, Emel; Okyay, Tugba; Ekineker, Gulcin; Isci, Umit; Ahsen, Vefa; Berber, Savas; 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

Atıf İçin Kopyala

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-Expanded)

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, INTERMOLECULAR INTERACTIONS, MOLECULAR-CRYSTALS, H-1-NMR SPECTRA, PHTHALOCYANINES, PSEUDOPOTENTIALS, DENSITY, ACID, DFT
Acıbadem Mehmet Ali Aydınlar 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.