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Приказ резултата 31-40 од 44
Computational study of the spin-state energetics in manganese phthalocyanine
(COST Action CM1305Krakow, Poland : Faculty of Chemistry, Jagiellonian University, 2016)
Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground ...
DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters
(Oxford : Pergamon-Elsevier Science Ltd, 2014)
Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed ...
Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone"
(American Chemical Society (ACS), 2019)
Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the ...
Benchmark study for systems with double and single bonds
(Skopje : Society of chemists and technologists of Macedonia, 2016)
The interactions of model system with pi-bonds are important and have been studied with interest. Presence of pi-bonds can affect the properties and behavior of various systems and processes. For example, fatty acids, which ...
Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
CCDC 1917722: Experimental Crystal Structure Determination. Crystalographic data for "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HOSCOK : (N-[1-(pyridin-2-yl)ethylidene]-2-(trimethylazaniumyl)ethanehydrazonate)-nitrato-chloro-copper(ii) Space Group: P 21/c (14), Cell: a 10.1820(6)Å b 8.6362(6)Å c 18.7170(11)Å, α 90° β 95.178(5)° γ 90°
Mechanistic investigation and DFT calculation of the new reaction between S-methylisothiosemicarbazide and methyl acetoacetate
(Springer/Plenum Publishers, New York, 2013)
A study on the synthesis and mechanistical aspects of formation of 3-methyl-5-oxo-3-pyrazolin-1-carboxamide (MOPC) starting from S-methylisothiosemicarbazide hydrogen iodide and methyl acetoacetate was performed. In the ...
Supporting information for: "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?"
(American Chemical Society (ACS), 2019)
Supporting information for X-ray crystallography; Additional experimental details for the synthesis of 1 and 3; Additional computational results for mononuclear structures; Additional computational results for dimer structures.
Debromination of endo-(+)-3-Bromocamphor with Primary Amines
(Soc Brasileira Quimica, Sao Paulo, 2013)
Reductive debromination of endo-(+)-3-bromocamphor with different primary amines followed by imine formation was investigated. This reaction requires simple experimental procedure without any organic solvent, metal or ...
Synthesis, Characterization, and Cytotoxicity of a Novel Gold(III) Complex with O,O-Diethyl Ester of Ethylenediamine-N,N-Di-2-(4-Methyl)Pentanoic Acid
(MDPI, 2016)
A novel gold(III) complex, [AuCl2{(S,S)-Et(2)eddl}]PF6, ((S,S)-Et(2)eddl = O,O-diethyl ester of ethylenediamine-N,N-di-2-(4-methyl)pentanoic acid) was synthesized and characterized by IR, 1D (H-1 and C-13), and 2D (H,H-COSY ...