다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

J. Appl. Cryst.の発刊に際して

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Evolution of Nervous Control from Primitive Organisms to Man A Symposium organized by the Section on Medical Sciences of the American Association for the Advancement of Science, and presented at the New York Meeting on December 29–30, 1956. Edited by Allan D. Bass. Pp. vii + 231. (Washington, D.C.: American Association for the Advancement of Science; London: Bailey Bros. and Swinfen, Ltd., 1959.) 52s.

The Central Nervous System

Congratulations to Dr. Baselt for the publication of his 10th edition and the expansion of his classic toxicology text to cover over 1,500 medications and chemicals. This enduring work provides a c...

Disposition of Toxic Drugs and Chemicals in Man

Multi-walled carbon nanotubes (MWNTs) decorated with Fe3O4 nanoparticles have been prepared using a coprecipitation technique and were surface modified using poly(citric acid) (PC) dendrimer. These PC-functionalized magnetic carbon nanotubes (MWCNT/MA@PC) have been used as a novel support for Pt(II) complex immobilized as magnetic nanocatalyst (MWCNT/MA@PC/Pt(II)). The morphology and structural features of the magnetic nanocatalyst were characterized using different microscopic and spectroscopic techniques, including FT-IR, TEM, EDX, BET, XRD, TGA, ICP, and VSM. The nitro and nitrile groups in aromatic and aliphatic compounds containing various reducible substituents, such as carboxylic acid, ketone, aldehyde, and halogen, are selectively reduced to the corresponding amines in water as a eco-friendly solvent with excellent yields by employing NaBH4 in the presence of MWCNT/MA@PC/Pt(II). In addition, the Pt(II) magnetic nanocatalyst can be simply separated from the mixture of reactants by using an external...

Chemoselective Reduction of Nitro and Nitrile Compounds with Magnetic Carbon Nanotubes-Supported Pt(II) Catalyst under Mild Conditions

In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. All of the computations were done using the density functional theory method in the B3LYP/6-31G (d) level of theory The calculated negative values of adsorption energy, enthalpy changes, Gibbs free energy changes showed the PC interaction with SWCN is exothermic, spontaneous and experimentally possible. The increasing of specific heat capacity (CV) of SWCN after adsorption of PC showed the thermal conductivity improved during the interaction process and this nanostructure is an excellent sensing material for the detection of PC. The NBO results demonstrate in all of the evaluated conformers a chemical bond with SP3 hybridization is formed between the medicine and SWCN. The great values of thermodynamic constants showed the adsorption process is irreversible and SWCN is not a suitable nanocarrier for delivery of PC. The density of states (DOS) spectrums showed the bandgap of SWCN decreased sharply after the adsorption of PC and this nanomaterial can be used as a sensor for electrochemical detection of PC.

http://www.chemrevlett.com/article_110451_49342887bf8362fd500ac17cd0d35c46.pdf

Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies

In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were placed on the fullerene firstly. Then single molecules of drugs and their fullerene derivatives were optimized geometrically. Afterwards, adsorption energies and also some chemical properties such as HOMO and LOMO energy levels, energy gap, chemical hardness, electrophilicity, maximum transmitted electron and dipole moment in the reactions were determined for each drug and their fullerene derivatives. In the next step, the results were presented as tables and charts, and the effect of fullerene on the chemical traits of the drugs was evaluated. The obtained results indicate that fullerene has a strong interaction with methyldopa, Dextroamphetamine, Tyramine, Tolazoline, Enalapril and Metoprolol drugs. And this nanostructure can be an electroactive sensing material or a prominent carrier for these drugs. All of the calculations were implemented by Density functional theory (DFT) in the level of B3LYP/6-31G (d).

http://www.ijnd.ir/article_660200_55b6a820f03a00682d592eefc312e3e6.pdf

Computational study of the fullerene effects on the properties of 16 different drugs: A review

Highly Efficient Aqueous Synthesis of Propargylamines through C–H Activation Catalyzed by Magnetic Organosilica‐Supported Gold Nanoparticles as an Artificial Metalloenzyme

The complete mol­ecule of the title compound, [ZnI2(C12H12N2)], is generated by crystallograpic twofold symmetry, with the ZnII atom lying on the rotation axis. The ZnII atom is coordinated by the N,N-bidentate 6,6′-dimethyl-2,2′-bipyridine ligand and two iodide ions, resulting in a distorted ZnN2I2 tetra­hedral geometry for the metal. In the crystal, there are weak π–π contacts between the pyridine rings [centroid–centroid distance = 3.978 (3) A].

https://journals.iucr.org/e/issues/2009/11/00/hb5152/hb5152.pdf

Roya Ahmadi

Papers

Chemoselective Reduction of Nitro and Nitrile Compounds with Magnetic Carbon Nanotubes-Supported Pt(II) Catalyst under Mild Conditions

Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies

Computational study of the fullerene effects on the properties of 16 different drugs: A review

Highly Efficient Aqueous Synthesis of Propargylamines through C–H Activation Catalyzed by Magnetic Organosilica‐Supported Gold Nanoparticles as an Artificial Metalloenzyme

(6,6'-Dimethyl-2,2'-bipyridine-κN,N')diiodidozinc(II).