Solvent effects on the electrical and magnetic spectroscopic properties of azo-enaminone derivatives in methanol and in water

2018 ◽  
Vol 42 (14) ◽  
pp. 12032-12044 ◽  
Author(s):  
Leonardo Bruno Assis Oliveira ◽  
Luizmar Adriano Júnior ◽  
Guilherme Colherinhas
Keyword(s):  
Optical Properties ◽  
Gas Phase ◽  
Solvent Effects ◽  
Spectroscopic Properties ◽  
Water Solutions

We have investigated the solvent effects on the nonlinear and spectroscopic optical properties of some azo-enaminone molecules in the gas phase and in methanol and water solutions.

Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

2013 ◽  
Vol 91 (12) ◽  
pp. 1303-1309 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Asif Mahmood ◽  
Farooq Ahmad
Keyword(s):  
Optical Properties ◽  
Gas Phase ◽  
Solvent Effects ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Structural Modification ◽  
Solvent Polarity ◽  
Nonlinear Optical Properties ◽  
Functional Theory ◽  
Wide Range

In this research paper, we have reported solvent effects on nonlinear optical properties of tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines. Polarizability and hyperpolarizability were calculated in the gas phase, benzene (ε = 2.3), THF (ε = 7.52), dichloromethane (ε = 8.93), acetone (ε = 21.01), methanol (ε = 33.00), acetonitrile (ε = 36.64), and water (ε = 80.10) using density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation have shown that nonlinear optical properties significantly increased with the increase of solvent polarity. Solvent strongly affected hyperpolarizability as compared with polarizability. Nonlinear optical properties were also changed by the change of functional. Hyperpolarizability significantly changed with the change of functional as compared with polarizability. The results of this study indicate that like structural modification, polarity of the medium can significantly change the nonlinear optical properties.

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

Unusual Solvent Effects on Optical Properties of Bi-Icosahedral Au25 Clusters

2017 ◽  
Vol 121 (6) ◽  
pp. 3530-3539 ◽  
Author(s):  
Viraj Dhanushka Thanthirige ◽  
Ekkehard Sinn ◽  
Gary P. Wiederrecht ◽  
Guda Ramakrishna
Keyword(s):  
Optical Properties ◽  
Solvent Effects

Exploring chemistry features of favipiravir in octanol/water solutions

2021 ◽  
pp. 1-12
Author(s):  
Halimeh Rajabzadeh ◽  
Ayla Sharafat ◽  
Maryam Abbasi ◽  
Maryam Eslami Gharaati ◽  
Iraj Alipourfard
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Partition Coefficients ◽  
Density Functional ◽  
Water Solution ◽  
Peptide Group ◽  
Functional Theory ◽  
Water Solutions ◽  
Group Rotations ◽  
Heterocyclic Structure

Favipiravir (Fav) has become a well-known drug for medication of patients by appearance of COVID-19. Heterocyclic structure and connected peptide group could make changes for Fav yielding different features from those required features. Therefore, it is indeed a challenging task to prepare a Fav compound with specific features of desired function. In this work, existence of eight Fav structures by tautomeric formations and peptide group rotations were obtained using density functional theory (DFT) optimization calculations. Gas phase, octanol solution, and water solution were employed to show impact of solution on features of Fav besides obtaining partition coefficients (LogP) for Fav compounds. Significant impacts of solutions were seen on features of Fav with the obtained LogP order: Fav-7 >  Fav-8 >  Fav-4 >  Fav-3 >  Fav-2 >  Fav-5 >  Fav-1 >  Fav-6. As a consequence, internal changes yielded significant impacts on features of Fav affirming its carful medication of COVID-19 patients.

Solvent effects on structure and optical properties of a D-π-A azobenzene dye

2007 ◽  
Vol 16 (11) ◽  
pp. 3323-3327 ◽  
Author(s):  
Wang Chuan-Kui ◽  
Xing Xiao-Juan ◽  
Huang Xiao-Ming ◽  
Gao Yun
Keyword(s):  
Optical Properties ◽  
Solvent Effects

Strong Solvent Effects on the Nonlinear Optical Properties of Z and E Isomers from Azo-Enaminone Derivatives

2016 ◽  
Vol 120 (31) ◽  
pp. 17660-17669 ◽  
Author(s):  
Daniel F. S. Machado ◽  
Thiago O. Lopes ◽  
Igo T. Lima ◽  
Demétrio A. da Silva Filho ◽  
Heibbe C. B. de Oliveira
Keyword(s):  
Optical Properties ◽  
Solvent Effects ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties

Substituent and solvent effects on spectroscopic properties of 2-amino-1,3-dicyano-5,6,7,8-tetrahydronaphthalene derivatives

2014 ◽  
Vol 153 ◽  
pp. 152-161 ◽  
Author(s):  
M. Józefowicz ◽  
A. Bajorek ◽  
M. Pietrzak ◽  
J.R. Heldt ◽  
J. Heldt
Keyword(s):  
Solvent Effects ◽  
Spectroscopic Properties
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