Determination of anchoring energy, diamagnetic susceptibility anisotropy, and elasticity of some nematics by means of semiempirical method of self-consistent director field

2005 ◽  
Author(s):  
J. Kdzierski ◽  
M. A. Kojdecki ◽  
Z. Raszewski ◽  
J. Zieliski ◽  
L. Lipiska
Keyword(s):  
Diamagnetic Susceptibility ◽  
Semiempirical Method ◽  
Director Field ◽  
Self Consistent ◽  
Anchoring Energy

scholarly journals Accuracy of Doppler Determinations of Station Positions

1972 ◽  
Vol 48 ◽  
pp. 101-103
Author(s):  
R. J. Anderle
Keyword(s):  
Elevation Angle ◽  
High Elevation ◽  
Time Of Day ◽  
Satellite Observations ◽  
Standard Errors ◽  
Lower Elevation ◽  
Self Consistent

Locations of Doppler satellite observing stations have been revised to obtain a set which is more self-consistent and more consistent with the CIO pole. Residuals of satellite observations for 1970 have been analyzed using the new coordinates to determine mean and standard errors for five days of observations of latitude versus station, time of day, and elevation angle. The accuracy of the determination of latitude is about 4 meters at moderate and high elevation angles. But since more satellite passes occur at lower elevation angles, the accuracy of determination of a component of position based on five days of observation of one satellite is only about 2 meters.

A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions

2004 ◽  
Vol 08 (11) ◽  
pp. 1311-1324 ◽  
Author(s):  
Maddalena Pizzotti ◽  
Elisabetta Annoni ◽  
Renato Ugo ◽  
Silvia Bruni ◽  
Silvio Quici ◽  
...  
Keyword(s):  
Ab Initio ◽  
Planar Structure ◽  
Third Order ◽  
Incident Wavelength ◽  
Pull System ◽  
Nlo Response ◽  
Self Consistent ◽  
Order Of Magnitude ◽  
Zero Frequency

A multitechnique investigation of the determination of the order of magnitude of the second and third order NLO response of [5-[(4-dimethylaminophenyl)ethynyl]-15-[(4-nitrophenyl)ethynyl]-10,20-diphenylporphyrinato]nickel(II) (1) is reported with the aim to produce self consistent evidence for a significant NLO response of this kind of push-pull porphyrin chromophore. The experimental multitechnique approach is based on the EFISH technique, working with a non-resonant incident wavelength of 1.907 μm, on the solvatochromic method and finally on a vibrational method, avoiding any fluorescence or resonance interference. A theoretical MNDO-TDHF evaluation of the zero-frequency quadratic and cubic hyperpolarizabilities of an ab initio optimized planar structure is also reported. The order of magnitude of the quadratic hyperpolarizability of (1) at zero frequency (β0), was found to be significantly lower than that reported for the corresponding Cu (II) or Zn (II) complexes with the same push-pull porphyrin chromophore.

scholarly journals Synthesis and Spectroscopic Determination of the Coordination Differences of Cadmium and Zinc Complexes of Dehydroacetic Acid with Pyridine and g-Picoline

2018 ◽  
pp. 81-89
Author(s):  
Erika Martins de Carvalho ◽  
Roselene Ribeiro Riente ◽  
José Daniel Figueroa Villar
Keyword(s):  
Experimental Data ◽  
Molecular Modeling ◽  
Pulse Sequence ◽  
Semiempirical Method ◽  
Octahedral Geometry ◽  
Intermolecular Distance ◽  
Distance Measurements ◽  
Dehydroacetic Acid ◽  
Nmr Techniques

Various complexes of DHA with transition-metal cations are known for their antifungal properties. Here, four novel Zn and Cd complexes were prepared via the substitution of water by pyridine andg-picoline using Zn(DHA)2(H2O)2 (2) and Cd(DHA)2(H2O)2 (3) as starting materials. The products were characterized by IR, UV, elemental analysis, TGA and NMR techniques, including correlation times and intermolecular distance measurements using the NULL pulse sequence. The experimental data were compared to the molecular modeling results using DFT and the semiempirical method PM3, confirming that the pentacoordinated Zn complexes have bipyramidal geometry while the Cd complexes have the expected octahedral geometry. These results show that substitution of Zn by Cd leads to an important modification of the coordination structure, especially when strong ligands are involved.

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