Computational Study of Solvent Effects on Characterizations of (E)-3-X-Indoline-2-thiones Derivatives as Antivirus and Anticancer Compounds

2015 ◽  
Vol 36 (8) ◽  
pp. 1985-1991 ◽  
Author(s):  
S. Zahra Sayyed-Alangi ◽  
Maryam Koohi ◽  
Hadi Sajjadi-Ghotabadi
Keyword(s):  
Solvent Effects ◽  
Computational Study ◽  
Anticancer Compounds

scholarly journals Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals

2017 ◽  
Vol 2017 ◽  
pp. 1-5
Author(s):  
Maximiliano Martínez-Cifuentes ◽  
Boris Weiss-López ◽  
Ramiro Araya-Maturana
Keyword(s):  
Free Radicals ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Theoretical Study ◽  
Computational Study ◽  
Bond Dissociation Enthalpy ◽  
Radical Species ◽  
Anticancer Compounds ◽  
Dissociation Enthalpy ◽  
Polarizable Continuum

The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. This study analyzes the reactivity of the neutral molecules and their free radicals, in gas phase and with water solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (f+) and Parr (P+) functions. The stabilities of radical species formed by the abstraction of a hydrogen atom from the O-H bond were evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. This study has potential implications for the design of chromone analogues as anticancer compounds.

Carbon Dioxide Insertion into Diamines: A Computational Study of Solvent Effects

ChemSusChem ◽  
2012 ◽  
Vol 5 (10) ◽  
pp. 1967-1973 ◽  
Author(s):  
Wilhelm A. Eger ◽  
Alexander Genest ◽  
Bernhard Rieger ◽  
Notker Rösch
Keyword(s):  
Carbon Dioxide ◽  
Solvent Effects ◽  
Computational Study

Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

2015 ◽  
Vol 17 (18) ◽  
pp. 12090-12099 ◽  
Author(s):  
Dalibor Hršak ◽  
Lotte Holmegaard ◽  
Anton S. Poulsen ◽  
Nanna H. List ◽  
Jacob Kongsted ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Solvent Effects ◽  
Computational Study ◽  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Acetonitrile Solutions

We present a combined experimental and computational study of one- and two-photon absorption spectra of protonated chloroharmines in aqueous and acetonitrile solutions.

A computational study of solvent effects on the conformation of dopamine

1992 ◽  
Vol 114 (21) ◽  
pp. 8226-8231 ◽  
Author(s):  
Joseph J. Urban ◽  
Christopher J. Cramer ◽  
George R. Famini
Keyword(s):  
Solvent Effects ◽  
Computational Study
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