Second generation of Casiopeinas®: A joint experimental and theoretical study
Sign Up to like & getrecommendations! Published in 2021 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2020.120201
Abstract: Abstract Herein, we present the synthesis, characterization, DFT calculations and in vitro evaluation of antiproliferative activity against HeLa and MCF-7 cancer tumor cell lines of three novel second generation Casiopeinas® complexes. These compounds are characterized… read more here.
Keywords: joint experimental; geometry; generation casiopeinas; experimental theoretical ... See more keywords
Reactivity of Perhalogenated Octahedral Phospha- and Arsaboranes toward THF: A Joint Experimental/Computational Study.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c00971
Abstract: Reactions of the perhalogenated polyhedral pnictogenaboranes closo-1,2-Pn2B4Hal4 (Pn = P, As; Hal = Cl, Br) with Lewis bases are presently being studied with a focus on rationalizing the sites of nucleophilic attacks on clusters bearing… read more here.
Keywords: experimental computational; closo; joint experimental; perhalogenated octahedral ... See more keywords
Mechanistic Basis of Conductivity in Carbon Dioxide-Expanded Electrolytes: A Joint Experimental-Theoretical Study.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.3c08145
Abstract: Electrolyte conductivity contributes to the efficiency of devices for electrochemical conversion of carbon dioxide (CO2) into useful chemicals, but the effect of the dissolution of CO2 gas on conductivity has received little attention. Here, we… read more here.
Keywords: carbon dioxide; co2; conductivity; theoretical study ... See more keywords
Spiropyran/Merocyanine Amphiphile in Various Solvents: A Joint Experimental–Theoretical Approach to Photophysical Properties and Self-Assembly
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms231911535
Abstract: This joint experimental-theoretical work focuses on molecular and photophysical properties of the spiropyran-containing amphiphilic molecule in organic and aqueous solutions. Being dissolved in tested organic solvents, the system demonstrates positive photochromism, i.e., upon UV stimulus… read more here.
Keywords: photophysical properties; joint experimental; experimental theoretical; self assembly ... See more keywords