Search results for "DIPOLE"
showing 10 items of 982 documents
Computational and experimental studies of size and shape related physical properties of hydroxyapatite nanoparticles
2011
In this work, the properties of hydroxyapatite (HAP) nanoparticles (NPs) have been studied both theoretically and experimentally focusing on computational analysis. HAP is widely used to fabricate implants, for drug delivery, etc. The physical properties of the nanosized HAP particles play an important role in the interaction with cells in the human body and are of great interest. Computer simulation was employed to understand the properties of HAP clusters (Ca(5)(PO(4))(3)OH) including formation energies, dipole moments and polarization (surface charges) by molecular mechanics (MM + , OPLS) and mostly by quantum semi-empirical Hartree-Fock (PM3) methods. The size of the simulated cluster i…
Dilution-Triggered SMM Behavior under Zero Field in a Luminescent Zn2Dy2 Tetranuclear Complex Incorporating Carbonato-Bridging Ligands Derived from A…
2013
The synthesis, structure, magnetic, and luminescence properties of the Zn2Dy2 tetranuclear complex of formula {(mu(3)-CO3)2[Zn(mu-L)Dy(NO3)}(2)}center dot 4CH(3)OH (1), where H2L is the compartmental ligand N,N',N"-trimethyl-N,N"-bis(2-hydroxy-3-methoxy-5-methylbenzyl)diethylenetriamine, are reported. The carbonate anions that bridge two Zn(mu-L)Dy units come from the atmospheric CO2 fixation in a basic medium. Fast quantum tunneling relaxation of the magnetization (QTM) is very effective in this compound, so that single-molecule magnet (SMM) behavior is only observed in the presence of an applied dc field of 1000 Oe, which is able to partly suppress the QTM relaxation process. At variance,…
Determining the Geometry of Hydrogen Bonds in Solids with Picometer Accuracy by Quantum-Chemical Calculations and NMR Spectroscopy
2005
The structure of multiply hydrogen-bonded systems is determined with picometer accuracy by a combined solid-state NMR and quantum-chemical approach. On the experimental side, advanced 1H-15N dipolar recoupling NMR techniques are capable of providing proton-nitrogen distances of up to about 250 pm with an accuracy level of +/-1 pm for short distances (i.e., around 100 pm) and +/-5 pm for longer ones (i.e., 180 to 250 pm). The experiments were performed under fast magic-angle spinning, which ensures sufficient dipolar decoupling and spectral resolution of the 1H resonance lines. On the quantum-chemical side, the structures of the hydrogen-bonded systems were computationally optimised, yieldin…
Effect of elliptical deformation on molecular polarizabilities of model carbon nanotubes from atomic increments.
2003
The interacting induced dipole polarization model implemented in our program POLAR is used for the calculation of the dipole-dipole polarizability alpha. The method is tested with single-wall carbon nanotube models as a function of nanotube radius and elliptical deformation. The results for polarizability follow the same trend as reference calculations performed with our version of the program PAPID. For the zigzag tubes, the polarizability is found to follow a remarkably simple law, that is, it varies as the inverse of the radius. A dramatic effect is also found with elliptical deformation. It is found that the polarizability and related properties can be modified continuously and reversib…
Dynamics of surface of lipid membranes: theoretical considerations and the ESR experiment.
2016
The effect of the surface layer of model membranes on their physical properties was discussed in this paper. The research involved a physical ESR experiment with the use of spin probes and computer simulation based on the Monte Carlo technique. Liposomes formed during the process of sonication of lecithin were scanned in an ESR spectrometer. The membrane surface layer model, represented by the system of electric dipoles arranged in rectangular or hexagonal matrices, was studied. The final states of computer simulations were presented as textures. It was found that in the gel phase some ordered domain structures are formed, while in the liquid–crystal phase we got complex textures comprising…
Calculation of partition coefficient and hydrophobic moment of the secondary structure of lysozyme
2001
A method that permits a semiquantitative estimate of the partitioning of any solute between any two media is presented. As an example, the partition coefficients and hydrophobic moment of the secondary structure of lysozyme are calculated. Program GSCAP is written as a version of Pascal's solvent-dependent conformational analysis (SCAP) program. The dipole moments calculated for the helices are trebled with respect to that for the sheet. For helices, the main contribution to the water-accessible surface area is the hydrophobic term, while the hydrophilic part dominates in the sheet. Molecular globularity and the three studied partition coefficients differentiate between helices and sheet.
QSPR prediction of retention times of phenylurea herbicides by biological plastic evolution.
2012
A simple/sensitive high-performance liquid chromatographic method, with ultraviolet (UV) detection, was developed for phenylurea-herbicide analysis, which involves preconcentration using solid-phase extraction. Mobile phase was acetonitrile/water at flow-rate of 1 mL.min-1 with direct UV absorbance detection at 210 nm. Analyte separation studied on a C18 column was applied successfully to herbicide analysis in soft drink's brands and tap water. Good linearity/repeatability was observed for all pesticides. Retention times increase as: metoxuron < monuron < diuron < matazachlor < linuron. They are modelled by structure-property relations. The effect of different types of features is analyzed:…
Synthesis and molecular properties of donor–π-spacer–acceptor ynamides with up to four conjugated alkyne units
2010
A set of push-pull ynamides with up to four conjugated triple bonds has been synthesized and the molecular properties of these new carbon rods have been characterised showing effective intramolecular charge transfers and high values for the change of the electrical dipole moment after transition from the ground to the Franck-Condon excited state.
Electronic excited states of conjugated cyclic ketones and thioketones : A theoretical study
2002
Absorption spectra of a series of cyclic conjugated ketones and thioketones have been computed at the multiconfigurational second-order multistate perturbation level of theory, the CASSCF/MS-CASPT2 method. Excitation energies, transition dipole moments, oscillator strengths, and static dipole moments are reported and discussed for excited states with energies lower than ≈ 7–8 eV. The main bands of the spectra have been assigned and characterized in most cases for the first time. The spectroscopy of the different systems is compared in detail. Thioketones in particular have low-energy and intense ππ∗ transitions which suggest corresponding enhanced nonlinear molecular optical properties. Add…
Cooperative Effects Enhance Electric-Field-Induced Conductance Switching in Molecular Monolayers
2011
The anchoring of molecules with functional groups at surfaces permits information processing based on two stable molecular states that can be tuned externally by light irradiation and external fields. By using a molecular model that incorporates the essential characteristics of the problem, we show that the local interactions between adjacent molecules in a densely packed monolayer can stabilize domains with the same molecular state because of cooperative processes, enhancing significantly the switching properties between the molecular states. The case of electric-field-induced conductance switching is exploited in two possible applications: the design of a logic gates system and the operat…