نتایج جستجو برای: 311g
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در سالیان اخیر، ساختارهایی همچون نانولوله ها، ساختارهای فولرن مانند، گرافن و غیره توجهات بسیاری را به خود جلب کرده است. یکی از مسائل مطرح برای این مواد، شناسایی ویژگی های حسگری آن ها به منظور کاربرد در ابزارهای نانو است. از این رو هدف اصلی این پایان نامه مطالعه ی دو ساختار فولرن مانند بور نیتریدی b16n16 و b24n24 انتخاب گردید. محاسبات مکانیک کوانتومی برای تعیین خواص ساختارهای فلورن مانند بور نیت...
بهینه سازی کامل ساختار مولکول های ارتو متوکسی فنیل تیو اسنیل استون (otpaa) ، متا متوکسی فنیل تیو استیل استون (mtpaa ) و پارا متوکسی فنیل تیو استیل استون (ptpaa) ، توسط نظریه تابعی چگالی dft و در سطح نظری b3lyp و با سری های پایه 6-31g** ، 6-311g** و 6-311++g** انجام پذیرفته است. محاسبات انرژی پیوند هیدروژنی ( تفاوت انرژی بین فرم سیس انول و ترانس انول ) و 1hnmr برای تمام مولکول ها انجام شده است. ...
Abstract Steady-state fluorescence measurements were used to examine the quenching of 1, 4-bis [-(2-benzothiazolyl) vinyl benzene (BVB) by sodium salt meso-tetrakis (4-sulfonatophenyl) porphyrin (TPPS) in presence and absence silver nanoparticles (Ag NPs). The energy transfer (ET) process’s emission intensities Stern–Volmer constants (K SV ) showed that Ag NP’s increased ET’s efficiency. molecu...
A new organic compound, 1-(3,5-difluorophenyl)-3-(2-nitrophenyl)urea was synthesized from 2-nitroaniline, 3,5-difluoroaniline and triphosgene in sequential two steps with 92% yield. The product crystallized by the slow evaporation using THF ethyl acetate solvent system to obtain its single crystal. pure crystals were characterized melting point, FT-IR, 1H NMR, 13C NMR MS. structure of compound ...
Bu çalışmada7-hidroksi-8-[4-metil-piperazin-1-yl)metil]2H-kromen-2-on molekülünün molekül yoğunluk fonksiyonel kuramı (YFK), B3LYP modeli ve 6-311G(d,p) baz seti kullanılarak optimize edilmiştir. Optimize edilen molekülün kimyasal aktivite parametreleri olan sertlik yumuşaklık analizleri, moleküler elektrostatik potansiyeli (MEP) Fukui fonksiyon analizleri gerçekleştirildi. İkinci dereceden lin...
Abstract One of the leading causes death across world is cancer. Despite massive attempts to develop efficient chemotherapy medications, there still a significant toxicity and selectivity problem. We are looking for novel therapies preventative strategies due contemporary cancer cell resistance anticancer drugs. The structure molecular characteristics Na2SiO3 nanoparticles were investigated usi...
Arylation reactions are an important class of and allow the synthesis natural synthetic products. Despite efficient, but high cost toxic methodologies involving transition metals, radical arylations have gained importance after advent photoredox catalysis. enol acetates is tool for obtaining aryl ketones scope reaction limited to pattern substitution at phenyl α-carbon enol. Theoretical calcula...
Experimentally, a reversal of chemoselectivity has been observed in catalyzed Diels–Alder reactions α,β-unsaturated aldehydes (e.g., (2E)-but-2-enal) and ketones 2-hexen-4-one) with cyclopentadiene. Indeed, using the triflimidic Brønsted acid Tf2NH as catalyst, reaction gave adduct derived from ketone major product. On other hand, use tris(pentafluorophenyl)borane B(C6F5)3 bulky Lewis catalyst ...
1-Benzyl-3-phenyl-2-thiourea (BPTU) was studied as a steel corrosion inhibitor in 1.0 M HCl solution. Experimental methods were conducted including potentiodynamic polarization measurement (PPM), electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. Quantum calculations performed at B3LYP/6-311G(d,p). Hexamethylenetetramine (URO) selected for comparison ...
a new mixed halo chromate nanoparticle compound was synthesised and characterized. triphenylphosphonium trifluoroiodochromate (iii)[p(c6h5)3h]+[crf3i]- nanoparticle was synthesized by using triphenylphosphonium iodide reaction with crf3, in the presence of 3-mercaptopropionic acid. this method is a simple and direct method. the product was characterized by spectroscopic and analytical metho...
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