Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313586731> ?p ?o ?g. }
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- W4313586731 abstract "Experimental magnetic studies performed on the [{CuLX}2] system (HL = pyridine-2-carbaldehyde thiosemicarbazone, X = Cl−, Br−, I−) point to the larger electronegativity in X, the lower magnitude of the antiferromagnetic interactions. In order to confirm this and other trends observed and to dip into them, computational studies on the [{CuLX}2] (X = Cl− (1), I− (2)) compounds are here reported. The chemical and structural comparisons have been extended to the compounds obtained in acid medium. In this regard, chlorido ligands yield the [Cu(HL)Cl2]∙H2O (3) complex, whose crystal structure shows that thiosemicarbazone links as a tridentate chelate ligand to square pyramidal Cu(II) ions. On the other hand, iodido ligands provoke the formation of the [{Cu(H2L)I2}2] (4) derivative, which contains pyridine-protonated cationic H2L+ as a S-donor monodentate ligand bonded to Cu(I) ions. Crystallographic, infrared and electron paramagnetic resonance spectroscopic results are discussed. Computational calculations predict a greater stability for the chlorido species, containing both the neutral (HL) and anionic (L−) ligand. The theoretical magnetic studies considering isolated dimeric entities reproduce the sign and magnitude of the antiferromagnetism in 1, but no good agreement is found for compound 2. The sensitivity to the basis set and the presence of interdimer magnetic interactions are debated." @default.
- W4313586731 created "2023-01-06" @default.
- W4313586731 creator A5001815508 @default.
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- W4313586731 creator A5061121555 @default.
- W4313586731 date "2023-01-03" @default.
- W4313586731 modified "2023-10-18" @default.
- W4313586731 title "Thiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Coupling" @default.
- W4313586731 cites W1540828223 @default.
- W4313586731 cites W1964582925 @default.
- W4313586731 cites W1966182479 @default.
- W4313586731 cites W1966792574 @default.
- W4313586731 cites W1969635440 @default.
- W4313586731 cites W1971437863 @default.
- W4313586731 cites W1973822457 @default.
- W4313586731 cites W1979439618 @default.
- W4313586731 cites W1981368803 @default.
- W4313586731 cites W1983401351 @default.
- W4313586731 cites W1984611145 @default.
- W4313586731 cites W1985752731 @default.
- W4313586731 cites W1986530898 @default.
- W4313586731 cites W1988091937 @default.
- W4313586731 cites W1989676274 @default.
- W4313586731 cites W1990170643 @default.
- W4313586731 cites W1992736875 @default.
- W4313586731 cites W1992965575 @default.
- W4313586731 cites W1993467923 @default.
- W4313586731 cites W1993925143 @default.
- W4313586731 cites W1999304304 @default.
- W4313586731 cites W2004699826 @default.
- W4313586731 cites W2011215428 @default.
- W4313586731 cites W2013043579 @default.
- W4313586731 cites W2018181704 @default.
- W4313586731 cites W2022636958 @default.
- W4313586731 cites W2023271753 @default.
- W4313586731 cites W2023630158 @default.
- W4313586731 cites W2026649470 @default.
- W4313586731 cites W2028896914 @default.
- W4313586731 cites W2038797049 @default.
- W4313586731 cites W2040203888 @default.
- W4313586731 cites W2042218168 @default.
- W4313586731 cites W2043789852 @default.
- W4313586731 cites W2044814053 @default.
- W4313586731 cites W2045052143 @default.
- W4313586731 cites W2046412723 @default.
- W4313586731 cites W2047425961 @default.
- W4313586731 cites W2050359546 @default.
- W4313586731 cites W2053132539 @default.
- W4313586731 cites W2056245309 @default.
- W4313586731 cites W2058210956 @default.
- W4313586731 cites W2058422219 @default.
- W4313586731 cites W2061899759 @default.
- W4313586731 cites W2064257968 @default.
- W4313586731 cites W2067718414 @default.
- W4313586731 cites W2068968332 @default.
- W4313586731 cites W2069139836 @default.
- W4313586731 cites W2072846358 @default.
- W4313586731 cites W2073652836 @default.
- W4313586731 cites W2073904372 @default.
- W4313586731 cites W2074211668 @default.
- W4313586731 cites W2074839769 @default.
- W4313586731 cites W2077130817 @default.
- W4313586731 cites W2078146328 @default.
- W4313586731 cites W2079105963 @default.
- W4313586731 cites W2079405486 @default.
- W4313586731 cites W2083222334 @default.
- W4313586731 cites W2085128361 @default.
- W4313586731 cites W2086957099 @default.
- W4313586731 cites W2088884674 @default.
- W4313586731 cites W2090083608 @default.
- W4313586731 cites W2090099202 @default.
- W4313586731 cites W2090155847 @default.
- W4313586731 cites W2092035589 @default.
- W4313586731 cites W2095458727 @default.
- W4313586731 cites W2100051063 @default.
- W4313586731 cites W2103400998 @default.
- W4313586731 cites W2105249240 @default.
- W4313586731 cites W2119547517 @default.
- W4313586731 cites W2128852314 @default.
- W4313586731 cites W2132414621 @default.
- W4313586731 cites W2141704677 @default.
- W4313586731 cites W2143981217 @default.
- W4313586731 cites W2160425502 @default.
- W4313586731 cites W2162631186 @default.
- W4313586731 cites W2170323148 @default.
- W4313586731 cites W2201931770 @default.
- W4313586731 cites W2236469781 @default.
- W4313586731 cites W2312983430 @default.
- W4313586731 cites W2333474345 @default.
- W4313586731 cites W2415096744 @default.