Khảo sát cấu trúc tinh thể, bề mặt Hirshfeld và các thuộc tính cơ học lượng tử của base Schiff thiophene đối xứng

P. Nitschke, B. Jarzabek, A. Bejan, M. Damaceanu, Effect of protonation on optical and electrochemical properties of thiophene−phenylene-based schiff bases with alkoxy side groups. J. Phys. Chem. B 125, 8588–8600 (2021) K. Hadi, F. Mehdi, B. Reza, T. Vajiheh, S.M. Khurram, A. Muhamma, N.T. Muhammad, Sonication-assisted synthesis of new Schiff bases derived from 3-ethoxysalicylaldehyde: crystal structure determination, Hirshfeld surface analysis, theoretical calculations and spectroscopic studies. J. Mol. Str. 1243(5), 130782 (2021) J. Arezoo, S. Mehdi, M. Valiollah, M. Majid, M. Iraj, T. Shahram, A.R. Hadi, K. Hadi, K. Reza, G. Sajjad, Studies on DNA binding properties of new Schiff base ligands using spectroscopic, electrochemical and computational methods: influence of substitutions on DNA-binding. J. Mol. Liq. 253, 61–71 (2018). https://doi.org/10.1016/j.molliq.2018.01.029 K. Hadi, B. Reza, F. Mehdi, T. Vajiheh, S.M. Khurram, A. Muhammad, N.T. Muhammad, Ultrasound-based synthesis, SC-XRD, NMR, DFT, HSA of new Schiff bases derived from 2-aminopyridine: experimental and theoretical studies. J. Mol. Struct. 1233(5), 130105 (2021) A.A. Amir, K. Hadi, F. Nourollah, N.T. Muhammed, Synthesis, characterization, crystal structures and antibacterial activities of some Schiff bases with N2O2 donor sets. J. Iran. Chem. Soc. 15, 1495–1504 (2018). https://doi.org/10.1007/s13738-018-1347-6.2 A.A. Amera, H. Iliktia, C. Beyens, J. Lyskawa, U. Maschkec, Elaboration of new modified electrodes (MEs) by electropolymerization of Cu(II)-Schiff base complexes bearing pyrrole moieties: application in electroreduction of acetophenone and carbon dioxide. Eur. Polymer J. 112, 569–580 (2019) O.A. Abu Ali, N. Elangovan, S.F. Mahmoud, M.S. El-Gendey, H.Z.E. Elbasheer, S.M. El-Bahy, R. Thomas, Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide. J. Mol. Struct. 1265(5), 133445 (2022) E. Ermiş, Synthesis, spectroscopic characterization and DFT calculations of novel Schiff base containing thiophene ring. J. Mol. Struct. 1156, 91–104 (2018) D. Ghosh, S.T. Choudhury, S. Ghosh, A.K. Mandal, S. Sarkar, A. Ghosh, K.D. Saha, N. Das, Nanocapsulated curcumin: oral chemopreventive formulation against diethylnitrosamine induced hepatocellular carcinoma in rat. Chem. Biol. Interact. 195, 206 (2012) D. Seifzadeh, H. Basharnavaz, A. Bezaatpour, A Schiff base compound as effective corrosion inhibitor for magnesium in acidic media. Mater. Chem. Phys. 138(2–3), 794–802 (2013) M.S. Meenukutty, A.P. Mohan, V.G. Vidya, V.G. Viju Kumar, Synthesis, characterization, DFT analysis and docking studies OFA novel schiff base using 5-bromo salicylaldehyde and β-alanine. Heliyon (2022). https://doi.org/10.1016/j.heliyon.2022.e09600 R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, NY, USA, 1989) P.R. Spackman, M.J. Turner, J.J. McKinnon, S.K. Wolff, D.J.D.J. Grimwood, M.A. Spackman, Crystal explorer: a program for Hirshfeld surface analysis, vissualization and quantitative analysis of molecular crystals. J. Appl. Cryst. 54(3), 1006–1011 (2021). https://doi.org/10.1107/S1600576721002910 V.G. Viju Kumar, V.G. Vidya, Crystal architecture, DFT and Hirshfeld surface analysis of novel ‘double open-end spanner’ type dimer derived from 4-aminoantipyrine. J. Mol. Struct. 1270, 133882 (2022). https://doi.org/10.1016/j.molstruc.2022.133882 G.M. Sheldrick, Phase annealing in SHELX-90: direct methods for larger structures. Acta Cryst. A. 46, 467–473 (1990) G.M. Sheldrick, Crystal structure refinement with SHELXL. Acta Cryst. 71, 3–8 (2015) A.L. Spek, PLATON, An integrated tool for the analysis of the results of a single crystal structure determination. Acta Cryst. A. 46, 34 (1990) C.F. Macrae, I.J. Bruno, J.A. Chisholm, P.R. Edgington, P. McCabe, E. Pidcock, L.M. Rodriguez, R. Taylor, J. van de Streek, P.A. Wood, Mercury CSD 2.0-new features for the visualization and investigation of crystal structures. J Appl. Cryst. 41, 466–470 (2008) A. Zülfikaroğlu, Ç. Yüksektepe, H. Bati, N. Çalışkan, O. Büyükgüngör, Crystal structure and properties of (Z)-N′-((E)-2-(hydroxyimino)-1-phenylethylidene) isonicotinohydrazide. J. Struct. Chem. 50(6), 1166–1170 (2009) S. Demir, M. Dincer, E. Şahan, E. Korkusuz, İ Yıldırım, Vibrational Spectroscopic Studies, HOMO–LUMO and MEP Analysis of 1-(2-nitrobenzoyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole with use X-ray diffractions and DFT calculations. J. Mol. Struct. 985, 251–260 (2011) N. Özdemir, R. Kağıt, O. Dayan, Investigation of enol-imine/keto-amine tautomerism in (E)-4-[(2-hydroxybenzylidene)amino]phenyl benzenesulphonate by experimental and molecular modelling methods. Mol. Phys. 114(6), 757–768 (2016). https://doi.org/10.1080/00268976.2015.1116715 S. Demir, M. Dinçer, A. Çukurovali, I. Yılmaz, N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N’-pyridin-2-ylmethylene-chloro-acetic acid hydrazide: synthesis and configurational assignment based on X-ray, 1 H, and 13 C NMR and theoretical calculations 1. Crystallogr. Rep. 62(6), 868–880 (2017) M.M.Y. Kuddushi, M.A.H. Malek, V.L. Patidar, M.S. Patel, R.K. Patel, R.H. Dave, Synthesis and characterization of Schiff base aniline wıth 5-bromo-2- hydroxyl benzaldehyde and their metal complexes. Int. J. Recent Sci. Res. 4(1), 26026–26030 (2018) K. Feyza, D. Erdener, İ Kaya, A Schiff base based on triphenylamine and thiophene moieties as a fluorescent sensor for Cr (III) ions: synthesis, characterization and fluorescent applications. Inorg. Chim. Acta 509, 119676 (2020) S. Kansız, M. Azam, T. Basılı, S. Meral, F.A. Aktaş, S. Yeşilbağ, K. Min, A.A. Ağar, N. Dege, Synthesis, structural studies, Hirshfeld surface analysis, and molecular docking studies of a thiophene-based Schiff base compound. J. Mol. Struct. 1265, 133477 (2022) H.V. Huynh, Y. Han, R. Jothibasu, J.A. Yang, 13C NMR spectroscopic determination of ligand donor strengths using N-heterocyclic carbene complexes of palladium(II). Organometallics 28, 5395–5404 (2009) I. Warad, O. Ali, A.A. Ali, N.A. Jaradat, F. Hussein, L. Abdallah, N. Al-Zaqri, A. Alsalme, F.A. Alharthi, Synthesis and spectral identification of three Schiff bases with a 2-(Piperazin-1-yl)-N-(thiophen-2-yl methylene)ethanamine moiety acting as novel pancreatic lipase Inhibitors: thermal DFT, antioxidant, antibacterial, and molecular docking investigations. Molecules 25, 2253 (2020) K.S.M. Salih, Synthesis, characterization, surface analysis, optical activity and solvent effects on the electronic absorptions of Schiff base-functionalized amino thiophene derivatives: experimental and TD-DFT investigations. J. Mol. Struct. 1244, 131267 (2021) K. Hadi, F. Mehdi, B. Reza, B. Mehrnaz, M. Majid, A. Muhammad, S.M. Khurram, N.T. Muhammad, Pd(II) and Ni(II) complexes containing ONNO tetradentate Schiff base ligand: synthesis, crystal structure, spectral characterization, theoretical studies, and use of PdL as an efficient homogeneous catalyst for Suzuki–Miyaura cross-coupling reaction. Polyhedron 213, 115622 (2022). https://doi.org/10.1016/j.poly.2021.115622 L. Guo, S. Wu, F. Zeng, J. Zhao, Synthesis and fluorescence property of terbium complex with novel Schiff-base macromolecular ligand. Eur. Polym. J. 42(7), 1670–1675 (2006) S. Tarchouna, I. Chaabane, A.B. Rahaiem, FTIR and Raman spectra and vibrational investigation of bis(4-acetylanilinium) hexachlorostannate using DFT (B3LYP) calculation. Phys. E Low-Dimens. Syst. Nanostruct. 83, 186–194 (2016) K. Buldurun, Synthesis, characterization, thermal study and optical property evaluation of Co(II), Pd(II) complexes containing schiff bases of thiophene-3-carboxylate Ligand. J. Electron. Mater. 49, 3 (2020) V.H. Abhijith, V.G. Vidya, V.G. Viju Kumar, DFT computations, spectral investigations and Antimicrobial studies of Zn (II) complex with α-diketimine ligand. Results Chem. 8(6), 100420 (2022). https://doi.org/10.1016/j.rechem.2022.100420 K. Hadi, F. Mehdi, B. Reza, A.R. Hadi, A.A. Amir, S. Samaneh, S.M. Khurram, A. Muhammad, N.T. Muhammad, Binuclear Zn(II) Schiff base complexes: synthesis, spectral characterization, theoretical studies and antimicrobial investigations. Inorg. Chim. Acta 530, 120677 (2022). https://doi.org/10.1016/j.ica.2021.120677 R.G. Parr, W. Yang, Density functional approach to the frontier-electron theory of chemical reactivity. J. Am. Chem. Soc. 106, 4049–4050 (1984) K. Hadi, F. Mehdi, B. Reza, S.M. Khurram, A. Muhammad, N.T. Muhammad, Synthesis, spectral characterization, SC-XRD, HSA, DFT and catalytic activity of novel dioxovanadium(V) complex with aminobenzohydrazone Schiff base ligand: an experimental and theoretical approach. Inorg. Chim. Acta 526, 120535 (2021). https://doi.org/10.1016/j.ica.2021.120535 K. Hadi, F. Mehdi, B. Reza, B. Mehrnaz, M. Majid, A. Muhammad, S.M. Khurram, N.T. Muhammad, Spectroscopic investigation, molecular structure, catalytic activity with computational studies of a novel Pd(II) complex incorporating unsymmetrical tetradentate Schiff base ligand. Inorg. Chem. Commun. 142, 109697 (2022). https://doi.org/10.1016/j.inoche.2022.109697 K. Hadi, N. Maryam, F. Mehdi, B. Reza, S.M. Khurram, A. Saqib, A. Muhammad, N.T. Muhammad, Synthesis, spectral characterization, crystal structure and catalytic activity of a novel dioxomolybdenum Schiff base complex containing 4-aminobenzhydrazone ligand: a combined experimental and theoretical study. J. Mol. Struct. 1249(5), 131645 (2022). https://doi.org/10.1016/j.molstruc.2021.131645 K. Hadi, F. Mehdi, B. Reza, A.R. Hadi, A.A. Amir, S. Samaneh, S.M. Khurram, A. Muhammad, N.T. Muhammad, Synthesis, spectral characterization, crystal structures, biological activities, theoretical calculations and substitution effect of salicylidene ligand on the nature of mono and dinuclear Zn(II) Schiff base complexes. Polyhedron 213, 115636 (2022). https://doi.org/10.1016/j.poly.2021.115636