Solvatochromism effects on the dipole moments and photo-physical behavior of some azo sulfonamide dyes

2011 ◽  
Author(s):  
M.S. Zakerhamidi ◽  
S. Ahmadi-Kandjani ◽  
M. Moghadam ◽  
E. Ortyl ◽  
S. Kucharski
Keyword(s):  
Dipole Moments ◽  
Physical Behavior ◽  
Sulfonamide Dyes

Substituent and solvent effects on the dipole moments and photophysical properties of two azo sulfonamide dyes

2011 ◽  
Vol 996 (1-3) ◽  
pp. 95-100 ◽  
Author(s):  
M.S. Zakerhamidi ◽  
S. Ahmadi-Kandjani ◽  
M. Moghadam ◽  
E. Ortyl ◽  
S. Kucharski
Keyword(s):  
Solvent Effects ◽  
Dipole Moments ◽  
Photophysical Properties ◽  
Sulfonamide Dyes

Solvatochromism Effects on the Photo-Physical Behavior of Two Triazole Compounds

2016 ◽  
Vol 230 (11) ◽  
Author(s):  
Roshanak Kian ◽  
Seyed  Masoud Seyed Ahmadian ◽  
Mohammad  Sadegh Zakerhamidi ◽  
Ghader Babaie ◽  
Parviz Nesari
Keyword(s):  
Excited States ◽  
Room Temperature ◽  
Dipole Moments ◽  
Triazole Ring ◽  
Biological Applications ◽  
Physical Behavior ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Solute Interactions ◽  
Molecular Skeleton

AbstractDiverse biological applications of triazole molecules, makes study of these compounds intriguing. Since, the solvent effect causes different behavior in these compounds, a quantitative study of solvent effects on photo-physical properties of two triazole compounds, with similar molecular skeleton and various substituent groups on triazole ring were studied, at room temperature. The solute's photo-physical behavior strongly depends on the solute and solvent's nature, along with the solvent-solute interactions. In order to understand the effect of intermolecular interactions on spectral behaviors of these materials, and to conceive the nature and extend of solvent-solute interactions, the spectral variations were analyzed via the linear solvation energy relationships concept, suggested by Kamlet and Taft. In addition, by means of solvatochromic method, ground and excited states dipole moments as well as dipole moment variations, from ground to excited states, were calculated, in different media.

Studying Media Polarity Effects on the Photo-Physical Behaviors of Organometallic Complexes with Azo-Containing Schiff-Base Ligands

2018 ◽  
Vol 232 (12) ◽  
pp. 1807-1825 ◽  
Author(s):  
Mahsa Khadem Sadigh ◽  
Majid Hasani ◽  
Jinous Rahimpour
Keyword(s):  
Schiff Base ◽  
Copper Complexes ◽  
Dipole Moments ◽  
Organometallic Complexes ◽  
Physical Behavior ◽  
Biological Phenomena ◽  
Energy Relationships ◽  
Quantitative Results ◽  
Solvent Molecules ◽  
Polarity Effects

Abstract Solvent molecules as an important factor can modify the photo-physical behavior of organometallic complexes. For precise investigation, in this paper, the spectral behavior of some groups of copper complexes with different substituents were studied in various solvent media. In this case, the linear solvation energy relationships concept was used for determination of various contribution of media induced specific and non-specific interactions on the photo-physical behavior of various forms of organometallic complexes with azo-containing Schiff-base dyes. Moreover, the calculated dipole moments indicate that samples with different forms tend to have polar structure in the excited state as compared to those in the ground state. By exploiting of calculated dipole moments and obtained quantitative results in the ground and excited states, the dominant solvent induced resonance structures were also estimated. The obtained experimental results can give more information about how these samples can behave in various physical, chemical and biological phenomena.

Dipole moments and tautomeric equilibria of some aroylacetanilides

1981 ◽  
Vol 78 ◽  
pp. 155-159 ◽  
Author(s):  
Magdi M. Naoum ◽  
Hakim G. Shinouda ◽  
Ahmed S. Shawali ◽  
Hanna A. Rizk
Keyword(s):  
Dipole Moments ◽  
Tautomeric Equilibria

A Transferable, Polarisable Force Field for Ionic Liquids

2019 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agilio Padua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Force Fields ◽  
Dipole Moments ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Fixed Integer ◽  
Molecular Compounds ◽  
Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

Nanomechanical Characterization in the FIB

2005 ◽  
Author(s):  
Thomas M. Moore
Keyword(s):  
Focused Ion Beam ◽  
Ion Beam ◽  
Materials Characterization ◽  
Depth Of Focus ◽  
Ion Milling ◽  
Nano Technology ◽  
Physical Behavior ◽  
Nanomechanical Testing ◽  
Load Cells ◽  
Scanning Electron

Abstract The availability of the focused ion beam (FIB) microscope with its excellent imaging resolution, depth of focus and ion milling capability has made it an appealing platform for materials characterization at the sub-micron, or "nano" level. This article focuses on nanomechanical characterization in the FIB, which is an extension of the FIB capabilities into the realm of nano-technology. It presents examples that demonstrate the power and flexibility of nanomechanical testing in the FIB or scanning electron microscope with a probe shaft that includes a built-in strain gauge. Loads that range from grams to micrograms are achievable. Calibration is limited only by the availability of calibrated load cells in the smallest load ranges. Deflections in the range of a few nanometers range can be accurately applied. Simultaneous electrical, mechanical, and visual data can be combined to provide a revealing study of physical behavior of complex and dynamic nanostructures.

DFT based computational methodology of IC50 prediction

2020 ◽  
Vol 16 ◽  
Author(s):  
Arijit Bag
Keyword(s):  
Present Method ◽  
Dipole Moments ◽  
Research Work ◽  
Organometallic Compounds ◽  
Computational Method ◽  
Unknown Compound ◽  
Drug Designing ◽  
Further Development ◽  
Similar Kind ◽  
Hiv 1

Background: IC50 is one of the most important parameters of a drug. But, it is very difficult to predict this value of a new compound without experiment. There are only a few QSAR based methods available for IC50 prediction which is also highly dependable on huge number of known data. Thus, there is an immense demand for a sophisticated computational method of IC50 prediction, in the field of in-silico drug designing. Objective: Recently developed quantum computation based method of IC50 prediction by Bag and Ghorai requires an affordable known data. In present research work further development of this method is carried out such that the requisite number of known data being minimal. Methods: To retrench the cardinal data span and shrink the effects of variant biological parameters on the computed value of IC50, a relative approach of IC50 computation is pursued in the present method. To predict an approximate value of IC50 of a small molecule, only the IC50 of a similar kind of molecule is required for this method. Results: The present method of IC50 computation is tested for both organic and organometallic compounds as HIV-1 capsid A inhibitor and cancer drugs. Computed results match very well with the experiment. Conclusion: This method is easily applicable to both organic and organometallic com- pounds with acceptable accuracy. Since this method requires only the dipole moments of an unknown compound and the reference compound, IC50 based drug search is possible with this method. An algorithm is proposed here for IC50 based drug search.

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