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

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

JOURNAL OF MOLECULAR STRUCTURE, vol.1155, pp.310-319, 2018 (SCI-Expanded)

Publication Type: Article / Article
Volume: 1155
Publication Date: 2018
Doi Number: 10.1016/j.molstruc.2017.10.069
Journal Name: JOURNAL OF MOLECULAR STRUCTURE
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.310-319
Keywords: Phthalonitrile, Sulfonyl, Sulfanyl, Substitution pattern, Structural analysis, IR spectroscopy, Hirshfeld analysis, INTERMOLECULAR INTERACTIONS, MOLECULAR-CRYSTALS, H-1-NMR SPECTRA, PHTHALOCYANINES, PSEUDOPOTENTIALS, DENSITY, ACID, DFT
Acibadem Mehmet Ali Aydinlar University Affiliated: No

Abstract

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.