Evaluation of Chemical Reactivity and Stability of Ionic Liquids Using Ab Initio and COSMO‐RS model
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26136
Abstract: In this study, the quantum chemical descriptors such as highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, HOMO‐LUMO energy gap, electrophilicity index, electronegativity, global hardness and global softness of five cations… read more here.
Keywords: using initio; sulfate; evaluation chemical; methylimidazolium ... See more keywords
Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4234-x
Abstract: The structural, electronic, and topological properties of a series of four members of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts have been explored by using ab initio calculations with the hybrid B3LYP/6-311++G** method. According to… read more here.
Keywords: using initio; potassium isonicotinoyltrifluoroborate; isonicotinoyltrifluoroborate salts; atomic radius ... See more keywords
Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b01371
Abstract: Iron-sulfur (FeS) proteins are universally found in nature with actives sites ranging in complexity from simple monomers to multinuclear sites from two up to eight iron atoms. These sites include mononuclear (rubredoxins), dinuclear (ferredoxins and… read more here.
Keywords: using initio; initio ligand; electronic structure; model ... See more keywords