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- W2070979637 abstract "The experimental electron density of the bis(thiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)2](NO3)2,was studied. The Hansen−Coppens multipole model was used to extract the electron density from high-resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron density refinements regarding the charge transfer between the anionic and the cationic parts of the complex. Particular attention was also paid to the treatment of the electron density of the zinc atom interacting with two thiosemicarbazide ligands in a tetrahedral coordination. Nevertheless, the filled 3d valence shell of Zn was found unperturbed, and only the 4s shell was engaged in the metal−ligand interaction. Topological properties of both electron density and electrostatic potential, including kinetic and potential energy densities, and atomic charges were reported to quantify a metal−ligand complex with particular Zn−S and Zn−N bonds and hydrogen-bonding features. Chemical activities were screened through the molecular surface on which the three-dimensional electrostatic potential function was projected. The experimental results were compared to those obtained from gas-phase quantum calculations, and a good agreement was reached between these two approaches. Finally, among other electrostatic potential critical points, the values at the maxima corresponding to the nuclear sites were used as indices of the hydrogen-bonding capacity of the thiosemicarbazide ligand." @default.
- W2070979637 created "2016-06-24" @default.
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- W2070979637 date "2007-12-01" @default.
- W2070979637 modified "2023-10-17" @default.
- W2070979637 title "Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex" @default.
- W2070979637 cites W1486288260 @default.
- W2070979637 cites W1964710964 @default.
- W2070979637 cites W1965069023 @default.
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- W2070979637 cites W1967066390 @default.
- W2070979637 cites W1973692988 @default.
- W2070979637 cites W1974759514 @default.
- W2070979637 cites W1980672815 @default.
- W2070979637 cites W1981111904 @default.
- W2070979637 cites W1981723010 @default.
- W2070979637 cites W1981965899 @default.
- W2070979637 cites W1982859956 @default.
- W2070979637 cites W1983071442 @default.
- W2070979637 cites W1986894327 @default.
- W2070979637 cites W1987358887 @default.
- W2070979637 cites W1989920839 @default.
- W2070979637 cites W1990546118 @default.
- W2070979637 cites W1994664541 @default.
- W2070979637 cites W1996409129 @default.
- W2070979637 cites W1998920258 @default.
- W2070979637 cites W2002124772 @default.
- W2070979637 cites W2003917567 @default.
- W2070979637 cites W2006382475 @default.
- W2070979637 cites W2008749388 @default.
- W2070979637 cites W2010785223 @default.
- W2070979637 cites W2011894734 @default.
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- W2070979637 cites W2017135095 @default.
- W2070979637 cites W2018523979 @default.
- W2070979637 cites W2020688693 @default.
- W2070979637 cites W2022593347 @default.
- W2070979637 cites W2023321634 @default.
- W2070979637 cites W2024744375 @default.
- W2070979637 cites W2025373004 @default.
- W2070979637 cites W2028580653 @default.
- W2070979637 cites W2030511971 @default.
- W2070979637 cites W2031718525 @default.
- W2070979637 cites W2032842297 @default.
- W2070979637 cites W2035596254 @default.
- W2070979637 cites W2036344795 @default.
- W2070979637 cites W2037308395 @default.
- W2070979637 cites W2039078776 @default.
- W2070979637 cites W2046366542 @default.
- W2070979637 cites W2053214987 @default.
- W2070979637 cites W2054030550 @default.
- W2070979637 cites W2054203749 @default.
- W2070979637 cites W2056245309 @default.
- W2070979637 cites W2057834064 @default.
- W2070979637 cites W2062600920 @default.
- W2070979637 cites W2063334178 @default.
- W2070979637 cites W2063917250 @default.
- W2070979637 cites W2067416688 @default.
- W2070979637 cites W2069139836 @default.
- W2070979637 cites W2070588093 @default.
- W2070979637 cites W2072587791 @default.
- W2070979637 cites W2072882122 @default.
- W2070979637 cites W2073709931 @default.
- W2070979637 cites W2075527282 @default.
- W2070979637 cites W2075634293 @default.
- W2070979637 cites W2075640400 @default.
- W2070979637 cites W2077505911 @default.
- W2070979637 cites W2078513040 @default.
- W2070979637 cites W2079268284 @default.
- W2070979637 cites W2079405486 @default.
- W2070979637 cites W2079859109 @default.
- W2070979637 cites W2085804890 @default.
- W2070979637 cites W2087546711 @default.
- W2070979637 cites W2088995382 @default.
- W2070979637 cites W2089728528 @default.
- W2070979637 cites W2094660003 @default.
- W2070979637 cites W2110565484 @default.
- W2070979637 cites W2123218119 @default.
- W2070979637 cites W2128852314 @default.
- W2070979637 cites W2140159085 @default.
- W2070979637 cites W2143890005 @default.
- W2070979637 cites W2168680468 @default.
- W2070979637 cites W2172095879 @default.
- W2070979637 cites W2201931770 @default.
- W2070979637 cites W4246463819 @default.
- W2070979637 cites W4293208197 @default.
- W2070979637 cites W4300792623 @default.
- W2070979637 doi "https://doi.org/10.1021/jp075456i" @default.
- W2070979637 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18052044" @default.
- W2070979637 hasPublicationYear "2007" @default.
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