Search Results - "Vankayalapati, Suneetha"
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Multifaceted Study of a Y‑Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
Published in ACS omega (20-02-2024)“…In this study, we report the synthesis of a new compound, N4,N4-dimethyl-2-(methylsulfanyl)-N6-(4-phenoxyphenyl)pyrimidine-4,6-diamine (DMS), and its…”
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A comparative study of structural and spectroscopic properties of three structurally similar mechanically bending organic single crystals – 2-Amino-3-nitro-5-halo (halo = Cl, Br, or I) pyridine
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05-12-2023)“…Single crystals of monoaromatic substances possessing mechanical softness have drawn great attention from scientific community, but they are hard to find…”
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An analysis of spectroscopic, computational and biological activity studies of L-shaped sulfamoylbenzoic acid derivatives: A third order nonlinear optical material
Published in Journal of molecular structure (15-06-2020)“…The current article focuses mainly on investigation of structural, reactivity, topology studies, and third order nonlinear optical properties of the…”
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Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent
Published in Journal of molecular structure (15-02-2022)“…•SCXRD, FT-IR, FT-Raman and TGA spectral analysis are reported.•Most reactive sites are identified.•Bond dissociation energies are calculated in order to…”
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An analysis of structural, spectroscopic, quantum chemical and in silico studies of ethyl 3-[(pyridin-2-yl)amino]propanoate: A potential thrombin inhibitor
Published in Journal of molecular structure (15-02-2021)“…•Single crystal XRD study is reported•The FT-IR and FT-Raman spectra were interpreted in details with the aid of DFT and PED analysis.•Most reactive sites are…”
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