1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations

Kunduracıoğlu, Ahmet; Tamer, Ömer; Avcı, Davut; Kani, İbrahim; Atalay, Yusuf; Çetınkaya, Bekır

doi:10.1016/j.saa.2013.10.075

Cited by 22 publications

(9 citation statements)

References 45 publications

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“…The dipole moment ( μ ), mean polarizability ( α ), anisotropy of polarizability (Δ α ) and first static hyperpolarizability ( β ) for [Zn(pic) 2 (H 2 O) 2 ]⋅2H 2 O complex were calculated at the B3LYP/6–311++G(d,p)/LanL2DZ level which can successfully predict a wide range of molecular properties. These parameters can be calculated using the following equations:

< a > = \frac{1}{3} ((), a_{xx} + a_{yy} + a_{zz})

∆ a = {\{\frac{1}{2} [{((), a_{xx} - a_{yy})}^{2} + {((), a_{yy} - a_{zz})}^{2} + {((), a_{zz} - a_{xx})}^{2}]\}}^{1 / 2}

β = {(β_{x}^{2} + β_{y}^{2} + β_{z}^{2})}^{1 / 2}

where β x = β xxx + β xyy + β xzz , β y = β yyy + β yxx + β yzz and β z = β zzz + β zxx + β zyy . The conversion factors for α , β and HOMO–LUMO energies: 1 atomic unit (au) = 0.1482 × 10 −24 electrostatic units (esu) for α ; 1 au = 8.6393 × 10 −33 esu for β ; 1 au = 27.2116 eV for HOMO and LUMO energies.…”

Section: Resultsmentioning

confidence: 99%

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Tamer

Avcı

Çelikoğlu

et al. 2018

Applied Organom Chemis

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A Zn(II) complex with 2-pyridinecarboxylic acid was prepared, and its crystal structure characterization was carried out using X-ray diffraction analysis.The spectroscopic properties of the Zn(II) complex were determined by means of Fourier transform infrared, Raman and UV-visible spectroscopic techniques. The coordination sphere for the central Zn(II) ion was found to be a distorted octahedron. The C═O, C═C and C═N stretching vibrations were found highly active and strong, leading to intramolecular charge transfer within the Zn(II) complex. Density functional theory calculations were carried out to provide further understanding of structural, spectroscopic and nonlinear optical properties of the complex. The occurrence of hydrogen bonding interactions in the Zn(II) complex was explained by natural bond orbital analysis. According to obtained hyperconjugative interaction energies, metal-ligand charge transfer interactions occur in the Zn(II) complex. The antimicrobial activities were determined against standard Gram-positive and Gram-negative bacterial strains and yeasts using the minimum inhibitory concentration method. Having a significant effect against Candida albicans and Saccharomyces cerevisiae is important in that the complex can be used as a new antifungal agent. The calculated free binding energy of the interaction of the Zn(II) complex with DNA was found to be 6.72 kcal mol −1 , indicating a high binding affinity between the complex and DNA.

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< a > = \frac{1}{3} ((), a_{xx} + a_{yy} + a_{zz})

∆ a = {\{\frac{1}{2} [{((), a_{xx} - a_{yy})}^{2} + {((), a_{yy} - a_{zz})}^{2} + {((), a_{zz} - a_{xx})}^{2}]\}}^{1 / 2}

β = {(β_{x}^{2} + β_{y}^{2} + β_{z}^{2})}^{1 / 2}

Section: Resultsmentioning

confidence: 99%

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Tamer

Avcı

Çelikoğlu

et al. 2018

Applied Organom Chemis

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“…Önceki çalışmalarda, bazı karben tuz ve komplekslerine ait HF [13] ve DFT [14] hesaplamaları sunulmuştur. Bu çalışmada ise simetrik bir benzimidazol tuzunun yapısal ve spektroskopik özellikleri deneysel ve hesapsal olarak araştırılmış ve sonuçların yakınlık derecesi tartışılmıştır.…”

Section: şEkil 3 Karben Kaynağı Bazı Doğal Bileşiklere Birkaç öRnekunclassified

Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups

Kunduracıoğlu¹

2021

Academic Platform Journal of Engineering and Science

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Yeni bir N-Heterosiklik karben tuzu olan 1, 3-bis (N-(3-etil) fitalimid)-benzimidazol-3-yum bromür (BEFIBR) yüksek (%83) verimle sentezlenmiştir. Sentezlenen tuzun FT-IR ve 1 H ve 13 C NMR deneysel olarak ölçülmüştür. Bu ölçümlerde, karben C'u 169.35 ppm'de ve asidik karben H'i ise 9.65ppm'de gözlenmiştir. SPARTAN-14 kuantum kimya paket yazılımı kullanılarak kuantum mekaniksel hesaplamalar gerçekleştirilmiştir. Temel enerji ve spektroskopik değerlerin hesaplanmasında "Yoğunluk Fonksiyonel Kuramı" (DFT/EDF2) yöntemi ve 6-31G* temel seti kullanılmıştır. Bu hesaplamalar sonucunda bağ uzunlukları, bağ açıları FT-IR ve 1 H ve 13 C spektrumları hesaplanmıştır. Hesaplanan değerler, deneysel değerlere son derece yakındır. Ckarben 169.3ppm ve asidik H ise 9.62ppm olarak bulunmuştur. Böylece molekülün uzaysal duruşu da tahmin edilmiştir. Hesaplanan değerler ile deneysel yöntemle bulunan sonuçlar şekil ve tablolar üzerinde karşılaştırılmıştır. HOMO ve LUMO şekil ve enerji değerleri hesaplanarak tablo halinde aktarılmıştır.

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“…The DFT approach allows the definition of molecular NLO properties as an inexpensive way to design molecules by analyzing their potential and determine the hyperpolarizability tensors of molecules before synthesis of the molecules [28,29]. The significance of the polarizability and the first hyperpolarizability of a molecular system depends on the efficient electronic communication between donating and withdrawing groups, due to the fact that it is the basis to intramolecular charge transfer [30].…”

Section: Nonlinear Optical Studiesmentioning

confidence: 99%

Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Tamer

Atalay

Avcı

et al. 2016

Materials Science-Poland

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The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP) surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO) material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

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1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations

Cited by 22 publications

References 45 publications

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2‐pyridinecarboxylic acid

Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups

Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

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