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    A comparative study of X-ray structural analysis, supramolecular investigation by Hirshfeld surface analysis and DFT computations for tricyclic 1,4-benzodiazepines
    (Elsevier, 2025) Kurbanova, Malahat; Ahsin, Atazaz; Aliyev, Gaya; Ashfaq, Muhammad; Sahin, Onur; Tahir, Muhammad Nawaz; Abuelizz, Hatem A.
    The tricyclic 1,4-benzodiazepines - seven-membered heterocyclic compounds were synthesized derived from the three-component reaction involving o-phenylenediamine, 5,5-dimethyl-1,3-cyclohexanedione and various aromatic aldehydes under the influence of HCl. The crystal structure of 11-(3-nitrophenyl)-3,3-dimethyl2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one (NDDD) and 11-(2-chlorophenyl)-3,3-dimethyl2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one (CDDD) corroborated through single crystal X-ray diffraction method. The Hirshfeld surface analysis indicates crystal packing along with role of intermolecular forces in stabilizing supramolecular assembly of NDDD and CDDD. 2D fingerprint analysis is carried out to envisage to the elemental interactions in the assumption of a single crystal containing molecular fragments. DFT investigations have been carried out to understand the reactivity of NDDD and CDDD at the m062x/def2tzvp method. The obtained geometric parameters from theoretical study are well consistent with experimentally reported XRD analysis. Bonding analysis and charge transfer were examined by performing quantum theory of atoms in molecules (QTAIM) and natural bonding orbital (NBO) analysis. The synthesized NDDD and CDDD exhibit excellent electronic and nonlinear optical properties. The NLO response is justified through computed hyperpolarizability values.
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    Öğe
    Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation
    (Elsevier, 2025) Kurbanova, Malahat; Ashfaq, Muhammad; Ahsin, Atazaz; Sahin, Onur; Sayida, Shoubova; Maharramov, Abel; Tahir, Muhammad Nawaz
    The 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.
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    Öğe
    Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative
    (Elsevier, 2025) El Bakri, Youness; Kurbanova, Malahat; Ahsin, Atazaz; Gurbanova, Fidan; Ashfaq, Muhammad; Sahin, Onur; Tahir, Muhammad Nawaz
    In order to study the structure-activity relationship of xanthene compound, hexahydro xanthene derivative was synthesized and characterized by single crystal X-rays diffraction. The molecular geometry was described in terms of dihedral angles between various rings present in structure. The stability of the supramolecular assembly was reinforced by multiple intermolecular interactions, which were inspected comprehensively via Hirshfeld surface analysis. DFT study revealed the excellent electronic properties and reactivity of synthesized compound. FMO is employed to uncover the orbitals energies and charge transfer within compound. The contribution of van der Waals forces is minor, while covalent nature of bonding is evidenced by the quantum theory of atoms in molecules (QTAIM) study. The electron transition from nonbonding orbitals (LP) to antibonding (LP*) are most prominent donor-acceptor interactions with significant stabilization energy. Ab-initio molecular dynamics reveals the kinetic and thermodynamic stability of present compound at room temperature. The excellent nonlinear optical properties and reactivity is revealed by its remarkable hyperpolarizability value.
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    Öğe
    Synthesis, structure, supramolecular assembly inspection by Hirshfeld surface analysis, DFT study and molecular docking inspection of 4,5-bis (2-chlorophenyl)-8a-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7 (1H,3H)-dithione
    (Elsevier, 2025) Ahsin, Atazaz; Kurbanova, Malahat; Ahmad, Sajjad; Qamar, Aamna; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Dege, Necmi
    We studied the three-component condensation of 2-chloraldehyde, acetophenone, and thiourea in conjunction with HCl, resulting in the formation of a new compound: 4,5-bis(2-chlorophenyl)-8a-phenylhexahydropyrimido [4,5-d]pyrimidine-2,7(1H,3H)-dithione (CPPD). The compound's structure was affirmed via X-ray diffraction study. The asymmetric unit contained two molecules that were independent relative to crystallography and an ethanol solvent. The difference between independent molecules was explored by dihedral angles between similar rings in both molecular. The difference between molecules was further explored by molecular overlay plot. The supramolecular assembly was supported via diverse intermolecular interactions which were studied through the use of Hirshfeld surface analysis. Electronic structure computations were carried out at the omega b97xd/tzvp level. Natural bonding orbital (NBO), and FMO study reveal reactivity and charge transfer mechanisms within the compound. Furthermore, the nature of bonding in the present molecule is characterized through quantum theory of atoms in molecules (QTAIM), ELF, and LOL studies. Ab-initio molecular dynamic (AIMD) revealed the kinetic and thermodynamic stability at 300 K. The DFT results have excellent correlation with experimental data. The molecular docking and molecular dynamics simulation further revealed the compound to get deep access in the active pocket of type 2 anti-diabetes GLUT4 protein. This was validated by the stable dynamics as demonstrated by the uniform behavior of the root mean square deviation (RMSD) plot. The root mean square fluctuation (RMSF) also showed stable interactions with amino acids in the presence of the compound. Further, simulation trajectories on the basis of binding free energies indicate the significant role of van der Waals force in the formation of the intermolecular docked complex. This concluded the compound might be a potent structure for the development of anti-diabetic compounds.