Visualizing properties of atomic and molecular systems

Flurchick, K. M.; Bartolotti, Libero J.

doi:10.1016/0263-7855(94)00010-p

Cited by 32 publications

(20 citation statements)

References 8 publications

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“…One of the major benefits of using the Fukui functions instead of the frontier orbitals − Equations (3a-3c) instead of Equations (4a-4c) − is that Fukui functions include the effects of orbital relaxation, which is very important. [42][43][44] …”

Section: Theoretical Backgroundmentioning

confidence: 98%

An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes Using the Fukui Functions Concept

Makedonas

Mitsopoulou

2006

Eur J Inorg Chem

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Keywords: Density functional calculations / Fukui indices / Oxidation / S ligands / Schiff bases / Stacking interactionsFukui functions are widely used when investigating the reactivity of organic molecules, but rarely with metal complexes. Here, we investigate the reactivity of [(diimine)(dithiolato)M] complexes with different types of reagents and upon oxidation employing this concept. Mixed-ligand complexes of this type have a peculiar electronic description due to the mixed-metal-ligand-to-ligand charge-transfer band, which is why they are considered as very promising candidates for non-linear optical (NLO) materials and molecular photochemical devices (MPD). As a result, their reactivity is of crucial importance for their potential applications. The obtained

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Section: Theoretical Backgroundmentioning

confidence: 98%

An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes Using the Fukui Functions Concept

Makedonas

Mitsopoulou

2006

Eur J Inorg Chem

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“…Only one ab initio calculation is needed and obviously the resulting molecular Fukui function is always positive definite. There seem to be only a few cases in the literature where orbital relaxation effects are so important that frontier orbital fails, [57][58][59][60] so basing one's analysis on FMO theory is usually justified. The neglect of electron correlation in FMO theory is believed to be less significant, though there have been no systematic studies.…”

Section: Frontier Molecular Orbital Approachmentioning

confidence: 99%

Critical thoughts on computing atom condensed Fukui functions

Bultinck

Fias

Alsenoy

et al. 2007

The Journal of Chemical Physics

181

129

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Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks.The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory.

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“…Gaussian 09 [21] is used to perform energy and geometry optimizations for every molecular system with each functional and CCSD. To compare each DFT functional for the different molecular systems, the STM [22] modules of the visualization tool AVS/Express [23] are used to visually subtract the ground state charge density computed by each functional from that of CCSD. The energy convergence for the optimization step, performed for the CC calculations, is on the order of 10 -8 Hartrees which is more accurate than the charge density differences.…”

Section: Resultsmentioning

confidence: 99%

Visual and Computational Comparison of Functionals Used in Density Functional Theory

Flurchick

2015

MCA

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-This work presents the visual and quantitative comparison of Density Functional Theory (DFT) exchange-correlation energy xc E functionals with Coupled Cluster with Single and Double excitations (CCSD) calculations (and experiment where possible). The xc E functional is an approximate term which is a component of the total energy of a molecule. This comparison is based on visualizing the differences of computed properties, such as the charge density, geometry and other molecular properties between the functional and a CCSD calculation. In this work, this visual comparison for a set of functionals using a set of small molecules is presented to elucidate the method. Specifically, this visual comparison of the local molecular properties includes the charge density and electron localization function and global molecular properties such as molecular geometry for each DFT functional compared with a CCSD calculation. Note, that the differences of the particular computed properties are computed visually.

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Visualizing properties of atomic and molecular systems

Cited by 32 publications

References 8 publications

An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes Using the Fukui Functions Concept

An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes Using the Fukui Functions Concept

Critical thoughts on computing atom condensed Fukui functions

Visual and Computational Comparison of Functionals Used in Density Functional Theory

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