نتایج جستجو برای: theoretical calculations
تعداد نتایج: 391195 فیلتر نتایج به سال:
synthesis, characterization, spectral and theoretical calculations of sodium tetrafluoroborate (iii) (stfb) has been studied in this research. sodium tetrafluoroborate (iii) was synthesized by a sonochemical method and characterized by ir, uv/vis, 11b-nmr and mass spectrometer techniques. the nano compound was characterized by scanning electron microscopy (sem), x-ray powder diffraction (xrd) a...
گزینش پذیری هر حسگر شیمیایی به وضوح یکی از مهمترین خصوصیات آن است که با ضریب گزینش پذیری (ka,b) نشان داده می شود. محاسبات تئوری، یک ابزار قدرتمند برای فهم مکانیسم دریافت گزینشی و انتقال یون های فلزی توسط یونوفور می باشد. تحقیق حاضر با هدف پیش بینی قدرت استخراج گزینشی چند نوع یونوفور برای یون های فلزی متفاوت، بررسی چگونگی استفاده از ویژگی های فلز برای پیش بینی برهم کنش گزینشی، انتقال و جداسازی ا...
A theoretical study of the kinetic and mechanism of intramoleccha cychcation of (1)-undeca-7,8-dien-2-yne was performed using MT methods at B3LYP and B3PW91 levels of theory using 6-311g, 6-311C.6-31 IGs*, 6-31I+G, 6-31 I4-SG and 6-3114H-Gs* basis seo. Equilibrium molecular geometries andharmonic vibrational frequencies of the reaccint, transition state and product wens calculated. Theconsidere...
one of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. to demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (cnts) with biomolecules is a subject of many investigations. cnts is a synthetic compound with extraordinary mechanical, thermal, el...
In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....
Synthesis, characterization, spectral and theoretical calculations of sodium tetrafluoroborate (III) (STFB) has been studied in this research. Sodium tetrafluoroborate (III) was synthesized by a sonochemical method and characterized by IR, UV/VIS, 11B-NMR and Mass spectrometer techniques. The nano compound was characterized by scanning electron microscopy (SEM), X-ray powder diffract...
In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....
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