Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation

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dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridTahir, Dr. Muhammad Nawaz/0000-0002-6815-9806
dc.authoridKurbanova, Malahat/0000-0001-9857-9505
dc.authoridAl-Salahi, Rashad/0000-0003-1747-2736
dc.authoridAshfaq, Muhammad/0000-0001-6663-8777
dc.authoridEl Bakri, Youness/0000-0002-5759-6568
dc.contributor.authorKurbanova, Malahat
dc.contributor.authorAshfaq, Muhammad
dc.contributor.authorAhsin, Atazaz
dc.contributor.authorSahin, Onur
dc.contributor.authorSayida, Shoubova
dc.contributor.authorMaharramov, Abel
dc.contributor.authorTahir, Muhammad Nawaz
dc.date.accessioned2025-03-23T19:39:16Z
dc.date.available2025-03-23T19:39:16Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractThe condensation reaction of p-dimethylaminobenzaldehyde with o-phenylenediamine under the gaze of CCl3COOH results in the synthesis of 2-(4-(dimethylamino)phenyl)- 1H-benzo[d]imidazole-3-ium chloride (DBIC) crystalline salt. The X-ray diffraction method confirms that DBIC is crystallized in monoclinic crystal system with space group P21/n and chemical formula 2(C15H16N3)+0 & sdot;2(Cl)-& sdot;H2O. XRD showed that DBIC is a salt with asymmetric unit composed of two cations, two anions and a water molecule. Difference between the orientation of two cations concerning each other is explored by molecular overlay plot. N-H & ctdot;O, N-H & ctdot;Cl, OH & ctdot;Cl, C-H & ctdot;Cl, C-H & ctdot;pi, pi & ctdot;pi intermolecular interactions stabilize the solid-state assembly which are explored via Hirshfeld surface analysis. The H & ctdot;H and H & ctdot;Cl are the most dominating elemental contacts within the crystal structure. DFT study reveals the superb electronic structures and reactivity of DBIC. The presence of noncovalent interactions between Cl-atom and H-atoms of cationic moiety can impart excellent NLO features in our complex. The molecular electrostatic potential and electron localizing function predicts the surface reactivity and bonding electrons in complex. The optical and nonlinear optical properties were anticipated through hyperpolarizability response.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2024R566]
dc.description.sponsorshipThis research was funded by Researchers Supporting Project No. RSPD2024R566, King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.molstruc.2024.141156
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85213081923
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.141156
dc.identifier.urihttps://hdl.handle.net/11486/6307
dc.identifier.volume1327
dc.identifier.wosWOS:001399915200001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSalt
dc.subjectimidazole-3-ium chloride
dc.subjectsingle crystal XRD
dc.subjectHirshfeld surface analysis
dc.subjectLOMO-HUMO
dc.titleCrystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation
dc.typeArticle

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