Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)

Evecen, Meryem; Tanak, Hasan; Ağar, Ayşen Alaman; Meral, Seher; Özdemir, Namık

doi:10.1016/j.ijleo.2020.166133

Cited by 7 publications

(2 citation statements)

References 19 publications

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“…The nitrile group is typical of the C11N2 triple bond [1.142(5) Å], while the C6–O1 bond distance shows a typical double bond character at 1.217(4) Å (Table ). The S1–C1, S1–C4, S2–C7, and S2–C8 bond lengths are 1.702(3), 1.688(5), 1.723(3), and 1.718(4) Å, which are within the range of values in the previously reported thiophene ring-containing compounds. − …”

Section: Resultssupporting

confidence: 72%

Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide

et al. 2022

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In this study, a novel heterocyclic amide derivative, N -(3-cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide ( I ), was obtained by reacting 2-aminothiophene-3-carbonitrile with activated 2-(thiophen-2-yl)acetic acid in a N -acylation reaction and characterized by elemental analyses, FT-IR, 1 H and 13 C NMR spectroscopic studies, and single crystal X-ray crystallography. The crystal packing of I is stabilized by C–H···N and N–H···N hydrogen bonds. In addition, I was investigated computationally using the density functional theory (DFT) method with the B3LYP exchange and correlation functions in conjunction with the 6311++G(d,p) basis set in the gas phase. Fukui function (FF) analysis was also carried out. Electrophilicity-based charge transfer (ECT) method and charge transfer (Δ N ) were computed to examine the interactions between I and DNA bases (such as guanine, thymine, adenine, and cytosine). The most important contributions to the Hirshfeld surface are H···H (21%), C···H (20%), S···H (19%), N···H (14%), and O···H (12%). An ABTS antioxidant assay was used to evaluate the in vitro antioxidant activity of I . The compound exhibited moderate antioxidant activity. The antimicrobial activity of the title molecule was investigated under aseptic conditions, using the microdilution method, against Gram-positive and Gram-negative bacterial strains, and it also demonstrated significant activity against yeasts ( Candida glabrata ATCC 90030, Candida krusei ATCC 34135). The findings revealed that the molecule possesses significant antioxidant and antimicrobial properties.

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Section: Resultssupporting

confidence: 72%

Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide

et al. 2022

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“…In order to select the appropriate basis set and method to calculate the static (hyper)polarizability, we have carried out different methods and basis sets to calculate the β 0 value of Li-F 6 C 6 H 6 (see Table S1, ESI†). As shown in Table S1 (ESI†), these calculations show that β 0 values of Li-F 6 C 6 H 6 obtained by using the wB97X method 54 and 6-31++G(d,p)/6-311+G(d)/6-311+G(d,p) basis sets are nearly close to the previous result (7.00 × 10 5 a.u.) using the high level MP2 method with the 6-31+G(d) basis set.…”

Section: Computational Detailssupporting

confidence: 85%

DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C₁₃H₁₀F₁₂

et al. 2022

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Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole

Chen

et al. 2023

Chemical Physics Letters

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Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)

Cited by 7 publications

References 19 publications

Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide

Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide

DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C₁₃H₁₀F₁₂

Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole

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Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)

Cited by 7 publications

References 19 publications

Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide

Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide

DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C13H10F12

Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole

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DFT studies of electronic and nonlinear optical properties of a novel class of excess electron compounds based on multi-alkali metal atoms-doped Janus face C₁₃H₁₀F₁₂