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4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies
(Taylor & Francis Ltd, 2018) Ersanli, Cem Cuneyt; Kantar, Gunay Kaya; Demircioglu, Zeynep; Sasmaz, Selami
This work deals with experimental and theoretical study of the 4-(2-methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile (MPPP). The MPPP was synthesized and characterized by FT-IR and NMR, and X-ray single-crystal determination. Hirshfeld surface analysis revealed the nature of intermolecular contacts, the fingerprint plots and molecular surface contours provided the information about the percentage contribution and bond interactions. The structural data of the molecule in the ground state was calculated using the DFT employing B3LYP/6-311++G(d,p) basis set. The energetic behavior of the organic dye sensitizer MPPP in solvent media was examined. In addition, chemical activity, NLO, net charges by MPA & NPA, MEP and Fukui function analysis were investigated. Based on vibrational analysis, the thermodynamic properties were calculated at different temperatures and corresponding relations between the properties and temperature were obtained.
A combined experimental (XRD, FT-IR, UV-VIS and NMR) and theoretical (NBO, NLO, local & global chemical activity) studies of methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate
(Elsevier, 2020) Gultekin, Zeynep; Demircioglu, Zeynep; Frey, Wolfgang; Buyukgungor, Orhan
Methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate (3e) was synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Theoretical calculations help to obtain detailed information about local & global chemical activities, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. Accordingly, global (FMOs, hardness & softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were examined. To determine the non-linear optical behaviours of title compound; the total dipole moment, mean polarizability and first-order hyperpolarizability values have been examined. (C) 2019 Published by Elsevier B.V.
Chemical Activity Determination of 4-Ethoxy-3-methoxybenzaldehyde Molecule by Computational Chemical Method
(Giresun Üniversitesi, 2019) Uzun, Serap; Demircioglu, Zeynep
The 4-ethoxy-3-methoxybenzaldehyde molecule is of great importance in the synthesis of hetero-ring compounds as well as biological activities. X-ray diffraction analysis is made by Leka and friends and theoretical results are calculated by density funct,onal theory, B3LYP model and 6-311G(d,p) bases set. The geometric parameters obtained as a result of the optimization of the structure were successfully represented by X-ray diffraction method and all theoretical calculations are used by the the same method of DFT/B3LYP/6-311G(d,p). Chemical activity parameters of the optimized structure, molecular electrostatic potential map, Fukui functions and net charge analysis were used to obtain electrophilic and nucleophilic nature of the structure as well as hardness and softness information. Nonlinear optical properties were examined and the tendency of the structure to be an optical material was discussed. In addition, the interactions of DNA bases adenine, guanine, cytosine and thymine with the studied molecule were determined by electrophilic charge transfer (ECT) method.
Diaquabis(5-methoxyindole-2-carboxylato)bis(3-picoline)nickel(II) Complex: Synthesis, Characterization, XRD, TGA, DFT and HSA
(Taylor & Francis Ltd, 2018) Cebe, Demet; Heren, Zerrin; Demircioglu, Zeynep; Buyukgungor, Orhan
A new complex of diaquabis(5-methoxyindole-2-carboxylato)bis(3-picoline)nickel(II) (Ni(5-MeOI2CA)(2)(3-pic)(2)(H2O)(2)), was synthesized for the first time and characterized by elemental analysis, FT-IR and electronic spectroscopy (UV-Vis) and single-crystal X-ray diffraction (XRD) techniques. The thermal degradation of the Ni(II) complex was investigated using thermogravimetric and differential thermal analyses techniques in oxygen atmosphere. The molecular structure of the complex was determined by single crystal X-ray diffraction technique. Hirshfeld surface analysis (HSA) investigated the packing modes and intermolecular interactions in molecular crystals, as they provide a visual picture of intermolecular interactions. In addition, all computational studies at B3LYP/6-311++G(d,p) were carried out for theoretical characterization of Ni(II) complex. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP/6-311++G(d,p) was a successful choice for title compound. After a successful optimization, FMOs, chemical activity, non-linear optical properties (NLO), molecular electrostatic potential (MEP), Mulliken population (MPA), natural population analyses (NPA), Fukui function analysis (FFA) and natural bond orbital analysis (NBO), which could not obtained by experimental ways, were calculated and investigated. The computed of net charges and chemical activity studies which helped to identifying the electrophilic/nucleophilic nature.
Experimental (X-ray, FT-IR and UV-vis spectra) and theoretical methods (DFT study) of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol
(Pergamon-Elsevier Science Ltd, 2014) Demircioglu, Zeynep; Albayrak, Cigdem; Buyukgungor, Orhan
A suitable single crystal of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol, formulated as C15H15N1O2, reveals that the structure is adopted to its E configuration about the azomethine C=N double bond. The compound adopts a enol-imine tautomeric form with a strong intramolecular O-H center dot center dot center dot N hydrogen bond. The single crystal X-ray diffraction analysis at 296 K crystallizes in the monoclinic space group P21/c with a = 13.4791(11) angstrom, b = 6.8251(3) angstrom, c = 18.3561( 15) angstrom, alpha = 90 degrees, beta= 129.296(5)degrees, gamma = 90 degrees and Z = 4. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR and UV-vis spectrometry. Optimized molecular structure and harmonic vibrational frequencies have been investigated by DFT/B3LYP method with 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed by TD-DFT method and the relocation of the electron density were determined. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model (PCM). Molecular electrostatic potential (MEP), Mulliken population method and natural population analysis (NPA) have been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier molecular orbitals analysis have been performed from the optimized geometry. An ionization potential (I), electron affinity (A), electrophilicity index (omega), chemical potential (mu), electronegativity (chi), hardness (eta), and softness (S), have been investigated. (C) 2014 Elsevier B.V. All rights reserved.
Experimental (X-ray, FT-IR and UV-vis spectra) and theoretical methods (DFT study) of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol (vol 128, pg 748. 2014)
(Pergamon-Elsevier Science Ltd, 2014) Demircioglu, Zeynep; Albayrak, Cigdem; Buyukgungor, Orhan
[No abstract available]
Experimental (XRD, FTIR, UV-Vis, NMR) and theoretical investigations (chemical activity descriptors, NBO, DNA/ECT) of (E)-2-((2-hydroxy-5-methoxybenzylidene)amino)-4-nitrophenol
(Taylor & Francis Ltd, 2021) Guzel, Enis; Demircioglu, Zeynep; Cicek, Ceren; Agar, Erbil; Yavuz, Metin
The new Schiff base of compound was synthesized and characterized by XRD, FTIR, UV-Vis and NMR techniques. The structure with two molecules in its asymmetric unit showed the enol-imine form in one and the keto-amine form in the other. Both tautomeric forms are stabilized by strong O-H horizontal ellipsis N and N-H horizontal ellipsis O intramolecular hydrogen bonds. Optimized geometrical parameters and calculated spectroscopic features obtained by DFT/B3LYP/6-31G(d,p) calculations show a good agreement with the experimental data. Accordingly local and global chemical activity descriptors were investigated.
Experimental and theoretical approach: Chemical activity, charge transfer of DNA/ECT, thermodinamic, spectroscopic, structural and electronic properties of N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide molecule
(Elsevier, 2020) Ekici, Oner; Demircioglu, Zeynep; Ersanli, Cem Cuneyt; Cukurovali, Alaaddin
N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide compound was synthesized and characterized by using FT-IR, UV-Vis, NMR and X-ray diffraction techniques. The title compound crystallizes in monoclinic space group P2(1)/c with four molecules in the unit cell and unit cell dimensions are a = 15.590(3) angstrom, b = 9.1348(15) angstrom and c = 11.035(2) angstrom. Hirshfeld surface (HS) analysis reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311++G(d,p) basis set. The global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated and the results indicated that the optimized structure is more electrophilic nature than nucleophilic one. According to ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer) results, the electrons were transferred from the DNA bases of adenine to title molecule. Therefore, the adenine treated as the electron donor and the title molecule as the electron acceptor. The other DNA bases of cytosine, guanine, and thymine bases showed electrophilic nature and electrons were transferred from title molecule to these DNA bases. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO). The thermodynamic properties of the title compound at different temperatures have been calculated, and corresponding relations between the properties and temperature have also been obtained. (C) 2019 Elsevier B.V. All rights reserved.
Experimental and theoretical approach: Local and global chemical activity, charge transfer method with DNA bases, spectroscopic, structural and electronic properties of (E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol
(Elsevier, 2020) Guzel, Enis; Demircioglu, Zeynep; Cicek, Ceren; Agar, Erbil
(E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol compound was synthesized and characterized using FT-IR, UV-Vis, NMR and X-ray diffraction method. Hirshfeld surface analysis was used to show surface contours and two-dimensional fingerprint plots have been used to analyse intermolecular interactions. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G(d,p) basis set. The UV-Vis spectra of the title compund was computed using the Time-Dependent DFT method in DMSO solution phase. H-1 and C-13 NMR chemical shifts have been calculated with WO approximation. In theoretical calculations we obtained detailed information about electrophilic and nucleophilic nature, local and global chemical activity studies. Accordingly, global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated. Also, the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer) for investigating the charge transfer and electrophilic & nucleophilic nature. (C) 2019 Elsevier B.V. All rights reserved.
Experimental, spectroscopic and theoretical investigation of (+)-(R)-5-[1-(Benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
(Elsevier, 2022) Basaran, Eyup; Demircioglu, Zeynep; Tari, Gonca Ozdemir; Ceylan, Umit; Karakucuk-Iyidogan, Aysegul; Oruc-Emre, Emine Elcin; Aygun, Muhittin
In this study, an enantiomerically pure triazole derivative, namely, (+)-(R)-5-[1-(benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione was successfully synthesized in high yield and characterized by spectroscopic techniques (FT-IR and UV-Vis) and single crystal X-ray diffraction analysis. Hirshfeld surface (HS) analysis revealed the nature of intermolecular contacts, the fingerprint plots, and molecular surface contours. All theoretical computations were calculated using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Chemical activity descriptors were studied for global (HOMO, LUMO, hardness, and softness parameters) and local (MEP, Fukui function, net charges). The stability of the molecule arising from hyper conjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO) and in the continuation of the study, nonlinear optical properties were examined. (C) 2021 Elsevier B.V. All rights reserved.
Molecular Structure, FT-IR and UV-Vis Spectra, NBO, NPA and Fukui Function Analysis of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol
(Int Union Crystallography, 2016) Demircioglu, Zeynep; Buyukgungor, Orhan; Kastas, Cigdem Albayrak
[No abstract available]
Novel methoxyquinoline derivative: Synthesis, characterization, crystal structure, Hirshfeld surface, thermodynamic properties, and quantum chemical calculation of 3,6,8-trimethoxyquinoline
(Taylor & Francis Ltd, 2021) Okten, Salih; Demircioglu, Zeynep; Ersanli, Cem Cuneyt; Cakmak, Osman
In this study, we describe the synthesis and structural characterization of novel 3,6,8-trimethoxyquinoline (2) by X-ray, FT-IR, NMR analysis, and its computational investigations. The molecular geometry of title coumpound was also optimized by using density functional theory (DFT/B3LYP) and Hartree-Fock (HF) methods with the 6-311 G(d,p) basis set, and geometric parameters were compared with the experimental data. Theoretical calculations are a good way for obtaining comprehensive information about global and local chemical activity, and chemical and molecular properties that reveal the nucleophilic and electrophilic nature. Molecular electrostatic potential (MEP) distribution, thermodynamic parameters, frontier molecular orbitals (FMOs), Fukui functions, and net charge analysis of (2) were also investigated. Also, the interactions between the molecule with DNA bases such as guanine, adenine, thymine, and cytosine were investigated by using the electrophilicity-based charge transfer (ECT) method and charge transfer (Delta N) for investigating the charge transfer, electrophilic, and nucleophilic nature.
Quantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol
(Elsevier, 2020) Uzun, Serap; Demircioglu, Zeynep; Tasdogan, Mahmut; Agar, Erbil
In this study, the target compound, (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol, has been synthesized and characterized by FT-IR, UV-Vis and H-1 NMR, C-13 NMR methods. It's molecular structure has been experimentally elucidated by single crystal X-ray diffraction method. As a result of the X-ray diffraction experiment, it was found that the title molecule is in zwitterionic form. The minimum energy conformation in the gas phase of the title compound was achieved by density functional theory (DFT) method with the B3LYP hybrid functional using 6-31G(d,p) basis set. Accordingly, global (HOMO, LUMO, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated. The stability of the molecule arising from hyperconjugative interactions, charge delocalization were analyzed by using natural bond orbital analysis (NBO) and nonlinear optical properties were investigated. Also, the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer) for investigating the charge transfer, electrophilic and nucleophilic nature. (C) 2020 Elsevier B.V. All rights reserved.
Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound
(Umut SARAY, 2023) Öztürk, Sefa; Aycan, Tugba; Demircioglu, Zeynep; Ersanli, Cem Cüneyt
The theoretical chemical activity parameters of the compound Ethyl 4-chloro-2-
Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile
(Elsevier, 2019) Demircioglu, Zeynep; Ersanli, Cem Cuneyt; Kantar, Gunay Kaya; Sasmaz, Selami
The new compound of 5-(2-Methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile was synthesized and structure was characterized by using XRD, FT-IR and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31 + G(d) basis set. Theoretical calculations help to obtaining detailed information about chemical activity, electrophilic/nucleophilic nature, molecular and chemical properties that can not be obtained by experimental ways. Accordingly, molecular electrostatic potential, hardness/softness parameters, net charges analyses were investigated to gain electrophilic/nucleophilic nature of molecule. Also, the electron density based local reactivity descriptors such as Fukui functions were discussed with regard to electrophilic/nucleophilic nature. The results from natural bond orbital analysis were analyzed interms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis. The dipole moment (mu) and polarizability (alpha), and first order hyperpolarizability (beta) of the molecule was reported and the results of these were given information about the material capability to generate non-linear effects (NLO). The interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). (C) 2018 Published by Elsevier B.V.
Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol
(Elsevier, 2019) Demircioglu, Zeynep; Kastas, Gokhan; Kastas, Cigdem Albayrak; Frank, Rene
In the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV-Vis) and single crystal X-ray diffraction techniques. The intermolecular contacts in the compound was examined by Hirshfeld surfaces (HS) and fingerprint plots (FP) using the X-ray diffraction data. For other properties of interest, the geometry of the compound has been optimized by using the density functional theory (DFT) at B3LYP/6-311G (d,p) level. Molecular electrostatic potential (MEP), Fukui function (FF), nonlinear optical properties (NLO) and natural bond orbital (NBO) analyses have been performed and the global reactivity parameters have been obtained. The interactions between the title molecule and DNA bases (such as adenine, cytosine, guanine, and thymine) were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). (C) 2019 Published by Elsevier B.V.
Synthesis, characterization, crystal structure, Hirshfeld surface analysis and spectroscopic properties of bis(5-aminoisophthalato) bispicolinecopper (II)
(Elsevier, 2020) Erdogmus, Gulnur; Demircioglu, Zeynep; Heren, Zerrin; Topcu, Yildiray; Buyukgungor, Orhan
The 2D coordination polymer of Cu(II), [Cu(5-aip) (3-pic)(2)](n) (5-aip = 5-aminoisophthalato, 3-pic = 3-picoline) was characterized by elemental analysis, FT-IR and UV-Vis spectroscopy and single crystal XRD techniques. The X-ray single crystal data revealed that the polymeric coordination complex crystallizes in the monoclinic system with P2(1)/n space group and Cu(II) ion has five (square pyramidal) coordination number. X-ray diffraction analysis show that Cu(II) has a distorted square pyramidal geometry with tau = (175.75-160.0)/60) = 0.2625. Hirshfeld surface analysis was carried out, which reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours (d(norm), d(i) and d(e)) provide the information about the percentage contributions [H center dot center dot center dot H (40.5%), C center dot center dot center dot H (29.2%), Cu center dot center dot center dot O (4.7%), N center dot center dot center dot H (4.9%), N center dot center dot center dot O (1.5%) and O center dot center dot center dot H (17.4%)] and revealed them major and minor contributions of the bond interactions for [Cu(5-aip) (3-pic)(2)](n) complex. According to UV-Vis spectrum, d-d transition observed at 712 nm (epsilon = 65 dm(3)mol(-1)cm(-1)) which is assigned to the d(z)(2) (a(1)) -> d(x-y)(22) (b(1)) transition. Thermogravimetric analysis was carried out to fallow the thermal stability of the complex. (C) 2020 Elsevier B.V. All rights reserved.
Synthesis, crystal structure and spectroscopic studies of a new silver complex derived from [1-(3-pyridinyl) ethanone]
(Elsevier, 2023) Celik, Sibel; Atilgan, Abdullah; Alp, Meryem; Yurdakul, Senay; Demircioglu, Zeynep; Ozdemir, Namik; Buyukgungor, Orhan
In this work, a new silver (I) complex, [Ag(3-pye)2(H2O)](NO3) where 3-pye=1-(3-pyridinyl) ethanone, has been synthesized and characterized by elemental analyses, FT-IR, fluorescence spectroscopy, and single X-ray crystallography. The X-ray diffraction analysis revealed that the Ag(I) complex crystallized in the monoclinic system with the C2/c space group. Computational studies were performed using DFT approache on the present complex to get insight into the structural parameters, spectral characteristics and electronic properties. The characterization results were found to be consistent with the proposed structure of the complex, and the DFT approach supported the experimental results. Also, Hirshfeld surface analysis was used to identify the non-covalent interactions within the crystal structure as well as to visualize the conformity of the crystal structure.
Synthesis, crystal structure, computational chemistry studies and Hirshfeld surface analysis of two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol
(Taylor & Francis Ltd, 2021) Demircioglu, Zeynep; Kastas, Cigdem Albayrak; Kastas, Gokhan; Ersanli, Cem Cuneyt
In this study, two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol (I) and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol (II) are synthesized and characterized by XRD and UV-Vis spectroscopy. The presence of various intermolecular interactions and 2 D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All theoretical computations (NBO, FMOs, MEP, NP, MP, FF) were calculated by Density Functional Theory (DFT) at B3LYP level by using 6-311 G(d,p) basis set. The interactions between the title molecules and DNA bases were investigated by using the ECT (electrophilicity-based charge transfer) method.
Synthesis, crystal structure, Hirshfeld surface analysis and molecular docking analysis of new cadmium(II) iodide complex with the pyridine, 4-(1,1-dimethylethyl)
(Taylor & Francis Ltd, 2022) Celik, Sibel; Demircioglu, Zeynep; Yurdakul, Senay; Buyukgungor, Orhan
This study was set out to introduce a newly synthesized cadmium complex, [Cd(4-tertbutyl-pyridine)(2)I-2], where t-BP = 4-tert-butyl pyridine. The complex was synthesized and characterized using elemental analysis, X-ray diffraction, FTIR, and photoluminescence combined with DFT calculations. The X-ray analysis of (Cd(t-BP)(2)I-2) revealed that the Cd center is approximately tetrahedrally coordinated with two nitrogen atoms from the 4-tertbutylpyridine groups and the two I ions forming an approximately tetrahedral geometry with tau(4) = 0.89. The presence of various intermolecular interactions and 2 D-fingerprint regions is supported by the Hirshfeld surface analysis. In the theoretical calculations, the density functional theory (DFT) method with the PBEPBE functional, the SDD basis set for Cd and I, and the 6-311 G(d) basis set for C, N, and H at the B3LYP/LANL2DZ level were chosen as the computational method. Systems based on electronic and optical properties were also discussed. The frontier molecular orbitals (FMO) analysis, chemical activity, local reactivity descriptors (Fukui functions), and NLO properties were examined for the compound at the LANL2DZ level of theory. The Cd(II) complex was studied by using molecular docking analysis to identify the active site and binding energies with anti-cancer receptors.

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