نتایج جستجو برای: NMR parameters

تعداد نتایج: 634698  

Journal: :journal of physical & theoretical chemistry 2010
k. shahanipour a.h. esmailian f. mollaamin b. khalili hadad

as drug delivery systems nanoparticulan widely investigated because of many advantages such as smaller size,controlled drug release potential targeting ability, enhancement of therapeutic efficacy and reduction oftoxicity. so, carbon nanotubes have recently received considerable attention as alternative drug delivery carrierin this study we investigate interaction of tamoxifen with open-end of ...

Journal: :physical chemistry research 2013
mahdi rezaei sameti

abstract the structural and electrostatic properties of the single-walled two representative (8, 0) zigzag and (4, 4) armchair models of pristine and gaas-doped on boron phosphide nanotubes (bpnts) was investigated by calculating the nuclear magnetic resonance tensors and with performing the density function theory. the geometrical structures of all representative pristine and gaas-doped models...

Journal: :journal of physical & theoretical chemistry 2009
k. shahanipour t. nejad salari f. mollaamin m. monajjemi

we have evaluated the nmr shielding tensors for active site of oxidized ayurin azurin is classified to atype i copper protein with et functionality. we have computed nmr shielding tensor at .133lyp and idlevels by usum 6-3ig basis set in the gas phase and in different solvents such as water, hmso,nitromethane, methanol, ethanol, acetone ,dicholoroethane. these solvents represent a wide range of...

Journal: :journal of physical & theoretical chemistry 2012
t. ardalan m. monajjemi h. aghaie p. ardalan

in this study the chemical properties of b6c4si and c16 clusters connected vitamin c have been investigated using density functional theory (dft). nmr parameters and homo- lumo gap energy are calculated by using density functional method (b3lyp) with 6-311g* basis set. calculations show that homo- lumo gap energy of vitamin c decreases after connecting to b6c4si or c16 cluster decreasing of hom...

Journal: :journal of physical & theoretical chemistry 2011
a. sobhanmanesh f. mollaamin

the interaction of anticancer drug sn (ch3)2(n-acetyl-l-cysteinate) with carbon nanotube (cnt)is investigated by quantum chemical ab initio calculations at fif/ (lanl2dz+sto-3g) and hf/(lanl2dz+6-31g) levels in gas phase and solution. the solvent effect is taken into account viathe self-consistent reaction field (scrf) method. carbon nanotubes can act as a suitable drugdelivery vehicle for inte...

2014
Juuso Lehtivarjo JUUSO LEHTIVARJO Veli-Matti Kosma Hannele Turunen Olli Gröhn

The spectral parameters of the nuclear magnetic resonance (NMR) spectra are dependent on the chemical environment around the nuclei, making NMR spectroscopy a powerful method for studying molecular structure and dynamics at the atomic level. Conversely, the spectral parameters can be calculated if one knows the molecular structure. The spectral parameter prediction plays a key role in many appl...

Journal: :journal of physical & theoretical chemistry 2014
maryam mehdizadeh barforushi karim zare

the dopamine has been studied theoretically at the b3lyp/6-31g* level were performed in gasphase. we calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic nmr determinant and in this work we usedgaussian 03 at nmr and calculation by using b3lyp methods with 6-31g* basis set.

Journal: :The European Physical Journal B 2016

A.H. Esmailian B. Khalili Hadad F. Mollaamin K. Shahanipour

As drug delivery systems Nanoparticulan widely investigated because of many advantages such as smaller size,controlled drug release potentiaL targeting ability, enhancement of therapeutic efficacy and reduction oftoxicity. So, carbon nanotubes have recently received considerable attention as alternative drug delivery carrierIn this study we investigate interaction of tamoxifen with open-end of ...

پایان نامه :دانشگاه آزاد اسلامی - دانشگاه آزاد اسلامی واحد تهران مرکزی - دانشکده علوم پایه 1391

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...

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