Quantum chemical study of H2 adsorption on Pd21 cluster
Sign Up to like & getrecommendations! Published in 2017 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-017-1746-3
Abstract: Modeling of the interaction of an H2 molecule with the surface of the Pd21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects… read more here.
Keywords: adsorption; quantum chemical; pd21 cluster; chemical study ... See more keywords
Bimetallic coordination compounds with 5,6-bis(salicylideneimino)-1,10-phenanthroline: quantum chemical study of spin transitions
Sign Up to like & getrecommendations! Published in 2019 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-019-2479-2
Abstract: A quantum chemical study of the structure, energy, and magnetic characteristics of di nuclear heterometallic complexes constructed via coordination of 5,6-bis(salicylideneimino)-1,10-phenanthroline to the cobalt(II) or copper(II) ions (by the azomethine moiety) and to the iron(II)… read more here.
Keywords: coordination; quantum chemical; phenanthroline; chemical ... See more keywords
Quantum chemical study on isomerization and transformation of hexabromocyclododecanes
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1244-8
Abstract: Hexabromocyclododecanes (HBCDs) have been frequently detected in environment. The isomerization between HBCDs and thermodynamic properties of unimolecular and bimolecular decomposition reactions of (−)-α-HBCD and (−)-γ-HBCD have been investigated using the quantum chemical method. The results… read more here.
Keywords: quantum chemical; hbcd; isomerization; chemical study ... See more keywords
Chemical study of the seeds of Erythrophleum ivorense A. Chev. (Fabaceae)
Sign Up to like & getrecommendations! Published in 2020 at "Biochemical Systematics and Ecology"
DOI: 10.1016/j.bse.2020.104059
Abstract: Abstract The Chemical study of methanolic extract of the seeds from Erythrophleum ivorense led to the isolation of one original cassane diterpenoid (1) along with six known cassane diterpenoids (2–7). In addition, the known compounds… read more here.
Keywords: chemical study; erythrophleum ivorense; study seeds; seeds erythrophleum ... See more keywords
Quantum-chemical study of oxophosphorus dipyrromethene (PODIPY) fluorophore coordination environment
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.112553
Abstract: Abstract Boron dipyrrin (BODIPY) fluorophores possess a range of excellent spectral characteristics, making their parent structure a useful scaffold for design of optically active molecules. Recently, new oxophosporus dipyrrin (PODIPY) compounds were introduced. They were… read more here.
Keywords: chemical study; coordination; quantum chemical; study oxophosphorus ... See more keywords
Chelates of 3- and 5-hydroxyflavone: Quantum chemical study
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138142
Abstract: Abstract The chemical and electronic structure of 3-hydroxyflavone, 5-hydroxyflavone and their metal complexes (Al3+, Ca2+, Cu+/2+, Mg2+, Ni2+, Sc3+ and Zn2+) were studied using Density Functional Theory. The influence of the solvent was estimated by… read more here.
Keywords: quantum chemical; chemical; chelates hydroxyflavone; hydroxyflavone quantum ... See more keywords
HRTEM and chemical study of an ion-irradiated chromium/zircaloy-4 interface
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2018.01.029
Abstract: Abstract Chromium-coated zirconium alloys are being studied as Enhanced Accident Tolerant Fuel Cladding for Light Water Reactors (LWRs). Those materials are especially studied to improve the oxidation resistance of LWRs current fuel claddings in nominal… read more here.
Keywords: hrtem chemical; chromium zircaloy; chemical study; interface ... See more keywords
Spectroscopic and quantum chemical study of gossypol imine derivatives
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.11.028
Abstract: Abstract The structures and tautomeric equilibria of a number of new gossypol imine derivatives were studied by NMR, FT-IR, UV–Vis spectroscopy and quantum chemistry methods. Geometry of the molecules and complete assignment of all signals… read more here.
Keywords: chemical study; imine derivatives; study gossypol; quantum chemical ... See more keywords
Quantum-Chemical Study of Adsorption of Tl+ Ions on Au(111)
Sign Up to like & getrecommendations! Published in 2019 at "Russian Journal of Electrochemistry"
DOI: 10.1134/s102319351909012x
Abstract: A density-functional study of the interaction of Tl+ ions with the gold surface is carried out based on the cluster model of the metal surface. The geometry and energy characteristics are assessed. Ion Tl+ exists… read more here.
Keywords: chemical study; study adsorption; surface; usepackage ... See more keywords
Quantum chemical study of the adducts of azomethine cobalt complexes with acenaphthene-1,2-diimines
Sign Up to like & getrecommendations! Published in 2017 at "Russian Journal of General Chemistry"
DOI: 10.1134/s1070363217010169
Abstract: Adducts based on the cobalt azomethine bis-chelates and acenaphthene-1,2-diimines have been studied using the density functional theory method [DFT B3LYP*/6-311++G(d,p)]. It has been shown that the stability of the formed complexes with respect to dissociation… read more here.
Keywords: quantum chemical; acenaphthene diimines; adducts azomethine; study adducts ... See more keywords
Physical and chemical study of lattice kaolinites and their interaction with orthophosphate.
Sign Up to like & getrecommendations! Published in 2017 at "Anais da Academia Brasileira de Ciencias"
DOI: 10.1590/0001-3765201720160519
Abstract: This study covers the evaluation of the structure and the capacity in adsorbing orthophosphate ions of kaolinites collected from sampling sites in Manaus (Brazil). The kaolinites were obtained using physical fractioning (sieving/siphoning) techniques and chemical… read more here.
Keywords: physical chemical; octahedral sites; spectroscopy; chemical study ... See more keywords