The binding interactions of (E)-2,4-di-tert-butyl-6-(((4-phenoxyphenyl)imino)methyl)phenol (TBIP) with bovine serum albumin (BSA), human serum albumin (HSA), and calf thymus DNA (CT-DNA) were investigated using square-wave voltammetry (SWV) at pH 7.40, as well as molecular docking (MD) application. In addition, the physicochemical properties, pharmacokinetic characteristics, toxicity potencies and biological targets of TBIP were predicted by using pkCSM and Swiss Target Prediction online tools. The ADMET properties of TBIP were compared to those of other analogue Schiff bases ((E)-1-((4-phenoxyphenylimino)methyl)naphthalen-2-ol, abbreviated as PMNO, and (E)-1-[(2-phenoxyphenylimino)methyl]naphthalen-2-ol, abbreviated as 2-PPMN). According to the SWV results, the decreased cathodic peak current of TBIP in the presence of aforementioned bio-molecules (BMs) indicated that it interacts with them. Moreover, the electrochemical results showed that BSA has a higher binding constant in the comparison to HSA and DNA, respectively, and also reveal that TBIP forms biomolecular complexes in the molar ratio of 1 : 1. On the other hand, the binding constants of TBIP to these biomolecules were also evaluated according to those of the bio-molecule (BM) complexes of PMNO, 2-PPMN, doxorubicin (Dox) and ethidium (Et+). The MD outcomes suggest that both hydrophobic and π-cation interactions were formed in the interaction between TBIP and HSA while only the hydrophobic interactions contributed to stabilizing the TBIP–BSA complex. In addition, the MD analysis of TBIP with A-DNA compound showed the binding affinity (BA) of −7.4 kcal mol−1 with two H-bonds and four π–π interactions when compared to B-DNA with BA of −7.9 kcal mol−1 and one H-bond. Finally, MD results exhibited that TBIP is a minor groove binder and H-bond interactions have paramount effect in the stabilities for its complexes with A- and B-DNA, respectively. The order in the estimated BA values of these BMs with TBIP was observed as follows: BSA>HSA>B-DNA>A-DNA. The BA values of TBIP to A- and B-DNA were compared with well-known DNA intercalators such as Dox and Et+. TBIP exhibited lower BA values than Dox, though higher than Et+. Finally, the differences observed in albumin-binding in comparison to PMNO analogue with 2-naphthol moiety appear to be mostly related to the steric effects of the tertiary butyl groups.

Schiff bazlı C27H31NO2 bileşiğinin yapısal özelliklerinin belirlenmesi için spektroskopik çalışmalar yapılmıştır. Bu kapsamda yapılan çalışmalar; X-ışını çalışması, IR çalışması, Uv-Vis çalışması, 13C-NMR çalışması ve 1H-NMR çalışmasını içermektedir. Bu çalışmada kullanılan yöntemler, yapısal karakterizasyonun belirlenmesinde kullanılan en etkili yöntemlerdir. Karakterizasyonu tamamlanan bileşiğin enol-imin formunda şekillendiği belirlenmiştir. X-ışını analizine göre birim hücre başına iki molekül düşmektedir. İncelenen bileşiğin benzen halkaları arasındaki düzlemler arasında bir açı olduğu gözlemlenmiştir. Bu bağlamda yapının düzlemsel olmadığı belirlenmiştir. Düzlemsel olmayan Schiff bazlı bileşiklerin ağırlıklı olarak termokromik özellik gösterdiği literatür verileri doğrultusunda kabul edilen bir durumdur. Sentezlenen bileşiğin oluşumunda yer alan atomların birbirleri ile olan etkileşim değerleri, bileşik yapısını tanımak ve baskın olan etkileşim çiftlerini belirlemek açısından önemlidir. Bu kapsamda bileşikte yer alan atomların etkileşim yüzdeleri Hirshfeld yüzey analizi yöntemi ile belirlenmiştir. Ek olarak, moleküler yüzey morfolojiside bu programdan yararlanılarak belirlenmiştir.

A novel transition metal complex was synthesized from the reaction between the copper(II)acetate and the Schiff base ligand (E)-2,4-di-tert-butyl-6-((2-fluorophenylimino)methyl)phenol. The title complex was structurally characterized by single crystal X-ray diffraction technique. Crystallographic analysis revealed that the copper(II) center in the investigated complex is four-coordinate, consisting of two imine nitrogen atoms and two phenolic oxygen atoms from two bidentate Schiff bases. The coordination geometry is a distorted seesaw configuration with a τ4 index of 0.33. Hirshfeld surface analysis was employed to investigate the intermolecular contacts within the crystal structure using 3D dnorm surface and 2D fingerprint histograms. The fingerprint plots indicated that the dominant contacts were Van der Waals interactions (H···H, 74.3

The combination of oxime compounds with conducting polymers shows great potential in improving supercapacitor technology. This research examines the combined impacts of oximes and copolymers in composite electrodes by systematically exploring electrochemical methods. At the first stage of this work, novel Vic-dioxime-based oxime compounds were synthesized and named as [Ni(LoxH)2], [Cu(LoxH)2] and [Co(LoxH)2].2H2O. They were incorporated into copolymer matrices through electrochemical way simultaneously with copolymer production. Analysis of the electrode materials through spectroscopic (FT-IR), microscopic (SEM–EDS) and electrochemical techniques (cyclic voltametric scan rate optimization, galvanostatic charge–discharge tests at different currents, long-cycle stability test and electrochemical impedance spectroscopy before extended cycling) provided insights into the structural and electrochemical characteristics of the composites. Areal capacitances at 10 mV s−1 were determined as 488.4 mFcm−2, 286.0 mFcm−2 and 260.9 mFcm−2 for [Cu(LoxH)2]@PGE/(PAn-co-PPy), [Ni(LoxH)2]@PGE/(PAn-co-PPy) and [Co(LoxH)2]@PGE/(PAn-co-PPy), respectively. Capacitance retention was 95

Bu araştırmada, yeni bir bileşik olan Bis{(E)-2-((3-bromofenilimino)metil)-4,6-di-tert-bütilfenolato-N,O-}bakır(II) (PMTB)2Cu sentezlendi. (PMTB)2Cu bileşiği FT-IR, UV-Vis, X-ışını kırınım spektroskopisi, DFT ve Hirshfeld yüzey analiz yöntemleriyle karakterize edildi. Ayrıca elde edilen sonuçlar arasındaki uyumluluk ve farklılıklar değerlendirilerek teorik ve deneysel veriler karşılaştırılmıştır. (PMTB)2Cu bileşiği için biyolojik aktivitesi, fizikokimyasal, lipofilik, suda çözünürlük, farmakokinetiği ve ilaca benzerliği çevrimiçi bir SwissADME programı ile araştırıldı. Bileşiğin moleküler kenetleme çalışmaları yapıldı. (PMTB)2Cu bileşiğinin Liyaz hedef sınıfındaki karbonik ahidraz II (CA2) hedefi ile etkileşim verdiği belirlendi. CA2 enzimi kırmızı kan hücrelerinde, hayvanların diğer bölgelerinde ve bitkilerde bulunur. Kana karışan karbondioksit CA2 enzimi ile karbonikaside dönüştürülür. İyonlarına ayrışan karbonikasid kana karışarak pH dengesini sağlar Asit-baz dengesi, kardiyovasküler uyumluluğun düzenlenmesi, sindirim, hücre bölümleri arasındaki iyon değişimi ve değişik enzimatik reaksiyonlar için gerekli bikarbonatın sağlanması gibi çeşitli görevlerin gerçekleşmesinde rol almaktadır. Autodock4 ve Discovery studio görselleştirme programlarından elde edilen sonuçlar, sentezlenen bileşiğin CA2 enzimi ile uyumlu sonuç verebileceğine ışık tutmaktadır.

The binding interactions of (E)-1-((2,4-dichlorophenylimino)methyl)naphthalen-2-ol (DCPIMN) and (E)-1-((2-chloro-4-nitrophenylimino)methyl)naphthalen-2-ol (CNPIMN) with some biomolecules, namely, calf thymus DNA (ct-DNA) and serum albumins (HSA and BSA) were investigated by square-wave voltammetry (SWV) at physiological pH of 7.40. Also, the absorption, distribution, metabolism and excretion (ADME) profiles of DCPIMN and CNPIMN were reported. DCPIMN had an irreversible voltammetric peak at −1.352 V on the mercury electrode at pH 7.40. However, in physiological pH, electrochemical experiments revealed that CNPIMN showed two irreversible cathodic peaks owing to reductions of nitro and azomethine moieties, respectively. The variations in the current and potential values of reduction signals of DCPIMN and CNPIMN with adding of different concentrations of these biomolecules (BMs) were followed. The voltammetric experiments showed that although DCPIMN interacted with these BMs, CNPIMN only interacted with HSA. The binding constants (K) of these 1 : 1 interactions were calculated from electrochemical data. These K values showed that the binding strength of BSA to DCPIMN is stronger than those of HSA and ct-DNA compounds. Moreover, CNPIMN binds more strongly to HSA than DCPIMN. On the other hand, the molecular docking studies of DCPIMN and CNPIMN were carried out to evaluate their theoretical binding affinities. The binding affinity (BA) of BSA (–8.9 kcal/mol) with DCPIMN is higher than those of A-DNA, B-DNA and HSA. In addition, the BA value of HSA with CNPIMN is also greater than that of its interaction with DCPIMN. From the molecular docking results, it was found that there was a hydrogen bond between −NO2 group of CNPIMN and ARG117 residue of HSA. Finally, pharmacokinetic properties of these Schiff bases exhibited that DCPIMN has the capability of blood-brain barrier (BBB) penetration; however, CNPIMN does not have this feature.

Başlıkta belirtilen ((E)-2,4-di-tert bütil-6-((4-florofenilimino)metil)fenol (I) ve (E)-2,4-di-tert-bütil-6-((3-iyodo-4-metilfenilimino)metil)fenol (II) Schiff bazlı bileşiklerin hedef protein yapısı olan Kannabinoid Reseptörü 1 (CNR 1) protein yapısı ile Moleküler Docking çalışması yapılmıştır. Ligand yapıları ile hedef protein yapısı birleştirildikten sonra oluşan kovalent bağlar ve kovalent olmayan iyonik bağlar, hidrojen bağları, Van der Waals bağlarının protein yapısının 3-boyutlu (3B) katlanması üzerindeki etkisi tartışılmıştır. Bunlara ek olarak, ilaç adayı bu iki bileşiğin fizikokimyasal özellikleri, lipofilisitesi, farmokinetik özellikleri, sıvı çözünürlükleri, tıbbi kimya ve ilaç benzerliği araştırmaları kuramsal olarak yapılmıştır. Yapılan kuramsal hesaplamalar sonucunda bileşik (I) ve bileşik (II)’nin CNR 1 protein yapısı ile H etkileşimi incelendiğinde aromatik benzen halkasına iyot atomu bağlı olan bileşik (I) protein yapısı alıcı (donör) verici (akseptör) etkileşiminin, benzen halkasına flor bağlı olan bileşik (II)’ye göre daha fazla olduğu sonucuna ulaşılmıştır. Bileşik (I) ve bileşik (II)’nin hedef protein yapısı ile moleküller arası kutuplu yük durumları incelendiğinde, dışarıdan eklenecek yeni moleküle karşı nötr ve kararlı olduğu düşünülmektedir.

In this study, two Schiff bases, (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II) are synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. (I) and (II) compounds display enol-imine form by O-H center dot center dot center dot N intramolecular hydrogen bonds. The title compounds are stabilized by C-H center dot center dot center dot p interactions. The presence of various inter molecular interactions and 2D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All chemical theoretical computations are calculated by Density Functional Theory (DFT) at B3LYP level by using 3-21G basis set. Chemical activity analyses are showed that compounds have large energy gaps, higher values of hardness and lower values of softness support the title molecules are high kinetic stability. Also, chemical activity properties generate foresight about electrophilic and nucleophilic nature.

Novel oxime compounds and their complexes were synthesized and used as additives to poly(aniline- co -pyrrole) for the first time in the literature.

It is well known that Schiff bases alone have antitumor activity. The necessity of this study is to provide understanding of possible interaction pathways of Schiff bases with some biomolecular targets. So, in the present study, the in vitro interaction characteristics between (Z)-1-[(2,4-dimethoxyphenylamino)methylene]naphthalen-2(1H)-one (DMPAMNON) and some biomolecules (calf thymus deoxyribonucleic acid (ct-DNA), human serum albumin (HSA) and bovine serum albumin (BSA)) at pH of 7.40 were studied by square-wave voltammetry (SWV) and cyclic voltammetry (CV). Cyclic voltammogram of DMPAMNON at Britton–Robinson (B–R) buffer (pH 7.40) exhibited one irreversible cathodic peak at −1.336 V, attributing to the reduction of imine group of (E)-1-[(2,4-dimethoxyphenylimino)methyl]naphthalen-2-ol (enol-imine tautomeric form, abbreviated as DMPAMNOL) resulted from its tautomeric conversion under these experimental conditions. Some electrochemical parameters ( E °, k s and α n ) of the reduction process were determined and compared to the case with the above-mentioned biomolecules. The obtained electrochemical data verified that DMPAMNOL could interact with these biomolecules by means of the formation of bio-complexes, having a binding stoichiometry of 1 : 1. Their binding constants proved that the interaction between DMPAMNOL and BSA was the strongest. From the molecular docking results, the binding affinities of DMPAMNOL with A-DNA, B-DNA, HSA and BSA were determined as −7.0, −7.6, −7.8, and −8.5 kcal mol −1 , respectively. Moreover, except for B-DNA, binding affinity of DMPAMNON is stronger than that of DMPAMNOL.

Başlıkta belirtilen ve önceden tek kristal X-ışını kırınım, IR ve 1H-NMR çalışması deneysel olarak yapılmıştır. Bu çalışmada daha önceden yapılan çalışmalar ile birlikte, X-ışını kırınımı, FT-IR, UV-Vis, 13C-NMR ve 1H-NMR çalışmaları gerçekleştirilmiştir. Spektroskopik verilerden elde edilen sonuçlar teorik olarak elde edilen sonuçlar ile birlikte tartışılmıştır. Moleküler yüzey morfolojisi hakkında bilgi ve görsel elde etmek için Hirshfeld yüzey analizi kullanılmıştır. Moleküler yapı içerisinde bulunan atomların aralarındaki etkileşimleri elde etmek için 2-D(2-boyutlu) parmak izi grafikleri üretilmiştir. Başlık bileşiği için 1H-NMR ve 13C-NMR kimyasal kaymaları hesaplanmıştır. Ek olarak, araştırılan bileşiğin optik özellikleri araştırılmıştır. Kimyasal aktivite parametreleri olarak bilinen sertlik ve yumuşaklık hesaplamaları molekül için hesaplanmıştır. Son olarak, araştırmanın zenginliğinin artması amacıyla en yüksek dolu moleküler orbital-en düşük boş moleküler orbital (HOMO-LUMO) çalışmaları gerçekleştirilmiştir.

The bindings of (E)-1-((4-phenoxyphenylimino)methyl)naphthalen-2-ol (PMNO) to bovine and human serum albumins (abbreviated as BSA and HSA, respectively) in 0.05 M phosphate buffer (abbreviated as PB) solution of pH 7.40 were analysed via square-wave voltammetry (SWV) and UV-Vis absorption spectroscopy. By using decreases in the reduction current of PMNO with addition of the serum albumins, the binding constants of the interactions between PMNO and BSA and HSA for a binding ratio of 1 : 1 were found to be 1.97 × 108 and 1.78 × 106 M−1, respectively. From the UV-Vis absorption spectroscopy data at 443 nm, the binding constant values for PMNO–BSA and PMNO–HSA systems were obtained to be 1.37 × 107 and 1.39 × 106 M−1, respectively.

In vitro interaction between (E)-1-[(2-phenoxyphenylimino)methyl]naphthalen-2-ol (2-PPMN) and calf thymus DNA (ct-DNA) at physiological pH was investigated by means of square-wave (SW) voltammetry and computational docking techniques. SW voltammetry study for 2-PPMN at pH 7.40 showed a cathodic peak at −1.520 V. By adding of ct-DNA, the cathodic current of 2-PPMN decreased due to intermolecular interaction. The effect of temperature on this interaction was also studied using voltammetric studies. The binding constants were determined from voltammetric data. According to van’t Hoff equation, ΔH and ΔS values were calculated as 124.68 kJ mol–1 and 526.16 J mol–1 K–1, respectively. Thermodynamic binding studies of 2-PPMN with ct-DNA suggested that hydrophobic forces played a main role and entropy favoured. The computational docking results revealed that 2-PPMN bound to the minor groove of ct-DNA and this interaction had a binding energy of −7.4 kcal mol–1.

The Schiff base compound, N-((2-ethoxynaphthalen-1-yl)methylene)-4-fluoroaniline, has been synthesized and characterized by X-ray diffraction method. The title compound, C19H16FNO, crystallizes in triclinic, space group P-1 (no. 2), a = 10.6343(9) Å, b = 11.4720(10) Å, c = 13.8297(13) Å, α = 102.466(7)°, β = 104.763(7)°, γ = 98.972(7)°, V = 1552.7(2) Å3, Z = 4, T = 293(2) K, μ(MoKα) = 0.086 mm-1, Dcalc = 1.255 g/cm3, 24355 reflections measured (3.16° ≤ 2Θ ≤ 51°), 5779 unique (Rint = 0.0794, Rsigma = 0.0696) which were used in all calculations. The final R1 was 0.0373 (I > 2σ(I)) and wR2 was 0.0763 (all data). The title compound contains two molecules with a similar structure in the asymmetric unit cell. The packing of the crystal structure is determined by weak C–H···F and C-H···N intermolecular hydrogen bonds. The contributions of these weak interactions in the crystal structure were calculated by the Hirshfeld surfaces and examined by the intermolecular interactions within the structure. The existence, nature and percentage contribution of different intermolecular interactions H···H, C···H, N···H, and F···H were determined using Hirshfeld surface analysis and fingerprint plots.

Büyük tasavvuf düşünürü olan Mevlâna’nın vefatından sonra oğlu Sultan Veled tarafından kurulan Mevlevi tarikatı insana saygı ve sevgiyi merkeze alarak sağlam temeller üzerine kurulmuştur. Mevlevi öğretilerini gelecek kuşaklara aktarmada musiki ve şiirin etkili bir şekilde kullanması Mevleviliği bir ekol haline getirmiştir. Mevlevi tekkelerinin musikiye verdiği destek ve hizmetler zaman içerisinde profesyonellik seviyesine ulaşarak, dönemin sanat eğitimi veren konservatuvarları görevini üstlenmiştir. Mevlevi musikisi formlarından en büyük form olan Ayin-i Şerif’in bestelenmesi ve bu denli yüksek nitelikli musiki birikimi, önemli bestekârların yetişmesi, Türk musikisi sazlarının sayısının artarak Mevlevi musikisinde yer bulması, çok büyük önem taşımaktadır. Bu bağlamda Mevlevi tekkelerinde icra edilen musikinin Türk musikisine katkılarının yadsınamaz bir olgu olduğu görülmektedir. Bu çalışmada, Mevlevilik ve Mevlevi musikisini oluşturan temel dinamikler çerçevesinde ele alınarak incelenmiştir. Türk musikisine katkı sağlamak amacıyla, Mevlevi musikisinin geçmişten günümüze kadar olan süreçte Türk musikisi üzerindeki etkilerini araştırarak Türk musikisine katkıları ortaya koyulmaya çalışılacaktır.

A novel Schiff base ((E)-methyl-3-(3,5-di-tert-butyl-2-hydroxybenzylideneamino)-4-methylbenzoate (MDM), C24H31NO3) at phenol-imine form with the O-HMIDLINE HORIZONTAL ELLIPSISN intra-molecular hydrogen bond was synthesized. Its structural and spectroscopic characterizations were performed by using experimental (single crystal X-ray diffraction, Fourier transform infrared [FT-IR], NMR chemical shift, and UV-vis spectroscopies) and theoretical (DFT/B3LYP/6-311+G[2d,p] computational level) methods. X-ray diffraction investigation shows that the MDM crystallized in phenol-imine form with O-HMIDLINE HORIZONTAL ELLIPSISN intra-molecular hydrogen bond. Detailed investigations of the presence and nature of the inter-molecular contacts within solid state crystal packing form of MDM were examined by Hirshfeld surface analysis. The intra-molecular electronic transitions in the compound were investigated and determined by UV-vis electronic absorption wavelengths and FMOs analyses. The structural, vibrational, and NMR chemical shift analyses of azomethine (-CH(sic)N-) and phenolic hydroxyl (-OH) groups in MDM supported its phenol-imine structural formation.

The title compound, C23H28F3NO, is an ortho-hy­droxy Schiff base compound, which adopts the enol–imine tautomeric form in the solid state. The mol­ecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52 (10)°. The tri­fluoro­methyl group shows rotational disorder over two sites, with occupancies of 0.798 (6) and 0.202 (6). An intra­molecular O—H⋯N hydrogen bonding generates an S(6) ring motif. The crystal structure is consolidated by C—H⋯π inter­actions. The mol­ecular structure was optimized via density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and mol­ecular electrostatic potential map were also examined by DFT computations.

Cu(II) complex of (BINO)Cu, (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol, has been synthesized and characterized by FT-IR, UV-Vis and X-ray diffraction techniques. The (BINO)Cu complex crystallizes in the triclinic space group P-1 with a = 14.0545 (5) angstrom, b = 18.5744 (8) angstrom, c = 20.0541 (7) angstrom, alpha = 93.317 (3)degrees, beta = 109.053 (3)degrees, gamma = 95.229 (3)degrees, Z = 4 and Z' = 2, the asymmetric unit contains 2 molecules. X-ray diffraction technique results showed that title complex is in a distorted square environment with tau=0.0436. Also, Hirshfeld surface (HS) analysis is carried out to understand the molecular interactions (fingerprint plots) and molecular surface contours. The close contacts of H center dot center dot center dot H/H center dot center dot center dot H (61.9%) and Cl center dot center dot center dot H/H center dot center dot center dot Cl (15.8%) shows a largest portion of total HS. Optimization of the title molecule was studied using B3LYP and M05-2X functionals in DFT method at the LANL2DZ basis set. Theoretical calculations is a good way for obtaining detailed information about local and global chemical activity, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. According to local chemical activity results (MEP, Fukui function and net charge analyses), the optimized structure shows more electrophilic nature than nucleophilic one. Optimized structure is a soft molecule (eta=1.689 eV for spin alpha and eta = 1.131eV for spin beta and s = 0.296 eV(-1) for spin alpha and s = 0.442 eV(-1) for spin (3) so it shows very high chemical reactivity, low kinetic stability and displays higher intramolecular charge transfer. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (HBO). (C) 2020 Elsevier B.V. All rights reserved.

The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol–imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52 (10)°. The trifluoromethyl group shows rotational disorder over two sites, with occupancies of 0.798 (6) and 0.202 (6). An intramolecular O—H...N hydrogen bonding generates an S(6) ring motif. The crystal structure is consolidated by C—H...π interactions. The molecular structure was optimized via density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and molecular electrostatic potential map were also examined by DFT computations.

The title compound, C23H28F3NO, is an ortho-hy-droxy Schiff base compound, which adopts the enol-imine tautomeric form in the solid state. The mol-ecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52 (10)°. The tri-fluoro-methyl group shows rotational disorder over two sites, with occupancies of 0.798 (6) and 0.202 (6). An intra-molecular O-H⋯N hydrogen bonding generates an S(6) ring motif. The crystal structure is consolidated by C-H⋯π inter-actions. The mol-ecular structure was optimized via density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and mol-ecular electrostatic potential map were also examined by DFT computations.