Adibah Izzati Daud
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Preferred name
Adibah Izzati Daud
Official Name
Adibah Izzati, Daud
Alternative Name
Daud, Adibah Izzati
Main Affiliation
Scopus Author ID
55764818200
Researcher ID
O-5684-2016

Research Output

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  • Publication
    Structural study of a novel acetylide-thiourea derivative and its evaluation as a detector of benzene
    ( 2017-07-05)
    Wan Mohd Khairul Wan Mohamed Zin
    ;
    Adibah Izzati Daud
    ;
    Noor Azura Mohd Hanifaah
    ;
    Suhana Arshad
    ;
    Ibrahim Abdul Razak
    ;
    Hafiza Mohamed Zuki
    ;
    Mauricio F. Erben
    The new derivative 1-hexanoyl-3-(4-p-tolylethynyl-phenyl)-thiourea (APHX) was synthesised by the addition reaction between 4[4-aminophenyl] ethynyltoluene and hexanoyl isothiocyanate in acetone. The acetylide group was incorporated by using Sonogashira cross-coupling reaction allowing for the preparation of acetylide-thiourea compound. APHX was then elucidated via single crystal X-ray crystallography analysis, spectroscopic and elemental analysis by Fourier Transform Infrared (FT-IR) spectroscopy, 1H and 13C Nuclear Magnetic Resonance (NMR), UV–visible analysis, CHNS-elemental analysis. APHX was also evaluated theoretically via density functional theory (DFT) approach. APHX was fabricated onto glass substrate via drop-cast technique prior to act as optical thin-film and its performance as volatile organic compounds (VOCs) sensor was investigated through the difference in UV–vis profile before and after exposure towards benzene. Preliminary findings revealed that APHX showed interaction towards benzene with about 48% sensitivity. According to thermogravimetric studies, APHX showed good thermal stability, without decomposition up to ca. 190 °C. Whilst, crystal structure of APHX consists in a nearly planar acylthiourea moiety with the C[dbnd]O and C[dbnd]S bonds utilizing trans position, favoring by an intramolecular N[sbnd]H⋯O[dbnd]C hydrogen bonds. The alkyl chain is oriented 90° with respect to acylthiourea group. The phenyls group in the 1-methyl-4-(phenylethynyl)benzene moieties are mutually planar and slightly twisted with respect to the acylthiourea plane. Centrosymmetric dimers generated by intermolecular N[sbnd]H⋯S[dbnd]C and C[sbnd]H⋯S[dbnd]C hydrogen bonds forming R22 (8) and R21(6) motifs are present in the crystals. The interaction between APHX with benzene has been modelled and calculated using density functional theory (DFT) via Gaussian 09 software package and the preferred sites of binding are located at the acylthiourea group.
  • Publication
    A Dual Approach on Experimental, Theoretical Insight of Structural Elucidation, Hirshfeld Surface Analysis, Optical and Electrochemical Properties of Acyl Thiourea-Ethynyl Hybrid Derivatives
    ( 2022-09-01)
    Adibah Izzati Daud
    ;
    Khairul W.M.
    ;
    Arshad S.
    ;
    Razak I.A.
    ;
    González D.L.N.
    ;
    Erben M.F.
    Hybrid moieties of ethynylated-thiourea, Th1 and Th2 have been synthesised via the addition reaction between ethynyl derivatives and 4-tert-butylbenzoyl isothiocyanate in acetone, and were characterised by selected spectroscopic methods (i.e., 1H and 13C NMR, UV–visible, FT-IR) and elemental analysis. Thermogravimetric analysis indicated that Th1 and Th2 were relatively stable up to ca. 210 °C. Single-crystal X-ray diffraction was used to identify the crystal structure of Th2 in which the centre of 1-acyl thiourea moiety (-C(O)NHC(S)NH) exhibits S conformation. The Hirshfeld surface analysis has allowed visualizing the crystal packing, which is characterised by the prolonged intermolecular N–H⋯O = C and N–H⋯S = C hydrogen-bonding interactions within Th2 molecule. Electrochemical data of both compounds correspondingly exhibit irreversible redox potential processes. Besides, frontier molecular orbitals and Natural Bond Orbital population analysis were computed at the B3LYP/6-31G (d, p) level of approximation, suggesting strong delocalization of the electronic density through a conjugated π-system involving the ethynyl-phenyl and thiourea groups. Graphical Abstract: Figure of molecular structure for acyl thiourea-ethynyl derivative. Two derivatives of acyl thiourea-ethynyl were synthesised and characterised by selected spectroscopic methods such as 1H and 13C NMR, UV-visible, FT-IR, elemental, thermal, electrochemical, X-ray diffraction, and density functional theory (DFT) calculation for molecular orbitals and natural bond orbital population analysis. [Figure not available: see fulltext.]