Density functional theory studies on molecular geometry, spectroscopy, HOMO–LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes of phenylacetohydroxamic acid
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27004
Abstract: The molecular geometry of new titanium(IV) and oxidozirconium(IV) phenylacetohydroxamate complexes [TiCl2(L1)2] (I) and [ZrO(L1)2] (II) (where L1 = Potassium phenylacetohydroxamate = C6H5CH2CONHOK) computed by B3LYP/6‐311++G(d,p) method has shown these to be distorted octahedral and square… read more here.
Keywords: spectroscopy; reactivity descriptors; molecular geometry; geometry ... See more keywords
Perturbed reactivity descriptors: the chemical hardness
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2109-8
Abstract: A simple framework to study the effects of (small) external perturbations on conceptual density functional theory descriptors is discussed. Based on this, the general expressions recently presented for the perturbed chemical potential are revisited. Additionally,… read more here.
Keywords: reactivity descriptors; chemistry; chemical hardness; hardness ... See more keywords
Photostability of Coumarin Laser Dyes - a Mechanistic Study Using Global and Local Reactivity Descriptors
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Fluorescence"
DOI: 10.1007/s10895-017-2045-y
Abstract: Using density functional theory approach, the trend in photostability of fluorescent coumarin laser dyes were investigated with the help global reactivity descriptors. The effect of different basis sets on global reactivity descriptors i.e. electrophilicity index… read more here.
Keywords: reactivity descriptors; photostability coumarin; coumarin laser; reactivity ... See more keywords
Experimental reactivity descriptors of M-N-C catalysts for the oxygen reduction reaction
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DOI: 10.1016/j.electacta.2019.135340
Abstract: Abstract Pyrolyzed non-precious metal catalysts (NPMCs) are promising materials to replace platinum-based catalysts in the cathode of the fuel cells. These catalysts present high catalytic activity both in alkaline and acid media for the oxygen… read more here.
Keywords: reactivity descriptors; redox potential; reactivity; activity ... See more keywords
Chemical reactivity descriptors as a tool of prediction in the synthesis of sandwich type polyoxometalate organic–inorganic hybrid compounds
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DOI: 10.1016/j.poly.2020.114710
Abstract: Abstract In the present study a predictive model aimed at the selection of organic ligands for the successful synthesis of Cobalt sandwich-type polyoxometalate (Co-STPs) organic–inorganic hybrid compounds in aqueous solution, has been introduced. The computations… read more here.
Keywords: reactivity descriptors; organic inorganic; sandwich type; inorganic hybrid ... See more keywords
Computation of global reactivity descriptors and first hyper polarisability as a function of torsional angle of donor–acceptor substituted biphenyl ring system
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1406620
Abstract: ABSTRACT Global reactivity descriptors, e.g. average polarisabilty (αav), chemical hardness (η), electrophilicity index (ω) of two donor–acceptor substituted biphenyl, i.e. Dimethyl-(4ʹ-Nitro-biphenyl-4-yl)-amine (NBA) and 4ʹ-Dimethylamino-biphenyl-4carbonitrile (DBC), were computed along the torsional potential of two biphenyl ring… read more here.
Keywords: angle; global reactivity; reactivity descriptors; biphenyl ring ... See more keywords