Synthesis, molecular structure, hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)

Sen, Pinar; Kansız, Sevgi; DEGE, Necmi

doi:10.18596/jotcsa.483143

Synthesis, molecular structure, hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)

Sen P., Kansız S., DEGE N.

Journal of the Turkish Chemical Society, Section A: Chemistry, cilt.6, sa.2, ss.189-200, 2019 (Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 6 Sayı: 2
Basım Tarihi: 2019
Doi Numarası: 10.18596/jotcsa.483143
Dergi Adı: Journal of the Turkish Chemical Society, Section A: Chemistry
Derginin Tarandığı İndeksler: Scopus, TR DİZİN (ULAKBİM)
Sayfa Sayıları: ss.189-200
Anahtar Kelimeler: Crystal structure, DFT, FT-IR, Hirshfeld surface, HOMO-LUMO, MEP, NMR, Schiff base, Synthesis, Theoretical calculation
Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Schiff bases have been used in biological processes and as chelating agents for several decades. In this work, a Schiff base compound was obtained with the condensation of o-phenylenediamine and an aromatic aldehyde. The structures were confirmed by spectroscopic methods. The molecular structure of the compound was also confirmed using X-ray single-crystal data. And also we made the parameters calculate theoretically the DFT-B3LYP method. For C30H36N2O2 compound, HOMO-LUMO and MEP surface were composed by making use of C30H36N2O2. The theoretical results are in a good concurrence with the empirical values. To analyze interactions existing in crystal packing, 2D fingerprint plots and Hirshfeld surface analyses were performed, signifying that the contributions are H∙∙∙H (71.2%), H∙∙∙C/C∙∙∙H (18.7%) and C∙∙∙C (4.8%) contacts.