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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 ...
The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
(American Chemical Society (ACS), 2019)
Although the unusual structural, magnetic,
electronic, and spin characteristics of manganocene has
intrigued scientists for decades, a unified explanation and
rationalization of its properties has not yet been ...
Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"
(American Chemical Society (ACS), 2019)
Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, ...
A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
(Springer, Berlin, Heidelberg, 2009)
A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic ...
Density functional theory study of the Jahn-Teller effect in cobaltocene
(Int Union Pure Applied Chemistry, Res Triangle Pk, 2009)
A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good ...
Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?
(Oxford : Pergamon-Elsevier Science Ltd, 2012)
The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic ...
Density functional approximations for spin state energetics in transition-metal complexes
(Универзитет у Београду, Хемијски факултет, 2018)
Many fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions ...
Spherical aromaticity of Jahn-Teller active fullerene ions
(Springer Wien, Wien, 2013)
Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning ...
Theoretical investigation of the Jahn-Teller effect and the influence of the Jahn-Teller distorton on the properties of chemical systems / Teorijsko proučavanje Jahn-Teller-ovog efekta i njegovog uticaja na osobine hemijskih sistema
(Универзитет у Београду, Хемијски факултет, 2015)
Quantum mechanical description of the changes in electronic structure due to distortions in molecular shape and vice versa is given in the form of the vibronic coupling theory. Probably, the most famous concept based on ...
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 ...