The stress tensors are used widely for description of internal forces matter. For some time it is also applied in quantum theory studies molecular properties chemical systems. Electronic measure effects caused by acting on electrons molecules and particularly those between bonded atoms. Utilized here tensor originated bond orders express strengths terms these forces. unique concept energy density electronic potential based gives natural evaluation interaction strength compared with classical...

Encouraged by our previous theoretical results that indicated the stabilization of HeO unit inside ferroelectric cavity composed two parallel LiF dipoles, we have now undertaken study for related noble gas systems, (NgO)(MF)2, Ng = Ar, Kr, Xe, M Li, Na, K. The computational indicate all such molecules constitute local minima, which are protected sizable energy barriers especially and thus these systems might interesting synthetic targets at low temperatures.

The Fukui functions based on the computable local polarizability vector have been presented for a group of simple molecules. necessary approximation density functional theory softness kernel has supported by theoretical analysis unifying and generalizing early concepts produced several authors. exact relation between derivative nonlocal part electronic potential over electric field demonstrated. resulting are unique represent reasonable refinement when compared to classical ones that...

The simple relationship between size of an atom, the Pearson hardness, and electronic polarizability is described. estimated atomic radius correlates well with experimental as theoretical covalent radii reported in literature. Furthermore, direct connection to HOMO electron density important notions conceptual DFT (such frontier molecular orbitals Fukui function) has been shown interpreted. radial maximum distribution at (αη)1/2 minimizes system energy. Eventually, knowledge function atom...

The origin of enzyme catalytic activity may be effectively explored within the nonempirical theory intermolecular interactions. knowledge electrostatic, exchange, delocalization, and correlation components transition state substrates stabilization energy arising from each active site residue allows to examine most essential physical effects involved in enzymatic catalysis. Consequently, one can build approximate models a systematic legitimate manner. Whenever dominant role electrostatic...

The local reactivity of hydrogenated platinum clusters (Pt clusters) has been studied using the regional density functional theory method. We observed that antibond orbitals constitute preferable binding site for hydrogen molecules H2. Those sites are characterized by lowered electronic chemical potential and strong directionality exhibit electrophilic nature. platinum-dihydrogen (Pt–H2) sigma complexes were formed only occupation lowest associated with Pt–H antibonds (σPtH∗) in saturated...

New Fukui functions have been derived within the conceptual density functional theory by analysis of polarization effect a system in static electric field. Resulting accurately reproduce global softness and electronic dipolar polarizability; they meet condition ∫[f(r)/r]dr=−(∂μ/∂Z)N lead to very reasonable values hardness for atoms group 29 main elements. Computational clarity makes new promising tool studies molecular reactivity.

The structure and bonding in charged doped aluminum clusters have been investigated using Regional Density Functional Theory (RDFT). RDFT method provides a measure of the electronic stress tensor from which it is possible to determine bond indices chemical potential. We find that distribution on surface Al12X not only an understanding internal stability but also some insight into regioselectivity observed reactions clusters.

The concept of the polarization justified Fukui functions has been tested for set model molecules: imidazole, oxazole, and thiazole. Calculations have based on molecular polarizability analysis, which makes them a potentially more sensitive analytical tool as compared to classical density functional theory proposals, typically built electron only. Three selected molecules show distinct differences in their reactivity patterns, despite very close geometry electronic structure. maps plane...

The classical, in its nature, concept of atomic or ionic radii, although profitable many fields, is represented by an ambiguous choice formulations. In this work, we propose a definition and radii rooted chemical principles conceptual density functional theories. estimation based on electron fundamental response functions has been successfully tested. generalized approach shown to be applicable atoms any oxidation state. display good correlation with classical estimates, such as Shannon....

Density functional calculations are performed for lanthanum-oxide clusters in order to study the local dielectric properties of such using constant defined at points. An increase coordination number brings about an electron population on central lanthanum atom, leading constant.

The first-principles model of the conduction through molecules has been developed, which can be combined with a molecular dynamics code to simulate in silico junction current characteristics time domain. method is based upon assumption that effect transmission charge across chain atoms molecule due electrostatic induction, similar nature as inductive polar substituent saturated organic systems. well founded on properties and theories widely used for description transfer phenomena chemical...

We report on the structures of aluminum hydrides derived from a tetrahedral Al4 cluster using ab initio quantum chemical calculation. Our calculation binding energies reveals that stability these increases as more hydrogen atoms are adsorbed, while Al-H bonds decreases. also analyze and discuss those clusters by recently developed method based electronic stress tensor.

Abstract Existing approximation to the softness kernel, successfully explored in earlier work, has been extended; normal Gauss distribution function used instead of Dirac delta. The kernel becomes continuous functions space and may be calculate linear response electron density. Three‐dimensional visualization are presented for a nitrogen atom as working example. By using single parameter spatial distribution, novel adjusted consistent with standard form hardness representing leading fraction...

The discovery of properties and applications unknown materials is one the hottest research areas in science. In this work, we navigate a route towards these goals by development new type graphyne nanostructure. It synthesised Sonogashira cross-coupling reaction 1,3,5-triethynylbenzene with cyanuric chloride resulting an extended carbon-based material called TCC. Also, modify obtained TCC via fluorination using XeF2 at various concentrations to investigate effect on triple bonds conjugated...

Abstract Recently proposed Fukui function has been tested for a collection of atoms and atomic ions. The key point the analysis is an approximation softness kernel, as extended parameterized version local s ( r,r′ ) = r )δ( − r′ ). new functions lead to exact reproduction global electronic dipole polarizability softness. hardness calculated with classic definition using kernel | −1 matches η I A value linear correlation superior any other published hitherto. Applied approximations kernels...

The capacitance characterizes abilities of various systems to store energy in the form density electric field. spatial distribution electrons exhibits a nonuniform relationship with external potential atomic nuclei as consequence shielding or bonding, and other localized delocalized charges. Respectively, stored system is affected through thermodynamic displacement. Considering general resemblance definition two physical quantities used field chemical physics, softness states, it important...

Rhodium, a 4d transition metal and lighter analogue of iridium, is known to exhibit its highest VIth oxidation state in RhF6 molecule. In this report, the stability decomposition pathways two species containing rhodium at potentially formal +IX state, [RhO4]+ RhNO3, have been investigated theoretically within framework relativistic two-component Hamiltonian calculations. Possible rearrangement into isomers featuring lower numbers has explored. We found that both studied are metastable with...

Abstract Theoretical calculations utilizing relativistic ZORA Hamiltonian point to the conceivable existence of an IrNO 3 molecule in C v geometry. This minimum is shown correspond genuine nonavalent iridium nitride trioxide, which a neutral analogue cationic [IrO 4 ] + species detected recently. Despite presence anion, protected by substantial barriers exceeding 200 kJ mol −1 against transformations leading, for example, global (O=) 2 Ir−NO, contains metal at lower formal oxidation state.

The particular role in the interaction with external electromagnetic fields is played by local dielectric environment, hence electric permittivity of a medium. This includes both intramolecular screening effects as well neighbor interactions with, i.e., solvent molecules, which conclude modified electronic transport properties, single-molecule junctions. Specific features molecular (a few electron) systems require unique approach to their characterization because transfer just one electron...