Molecular Orbital Calculations on Copper Chloride Complexes

Ros, P.; Schuit, G.C.A.

doi:10.1007/bf00526005

Cited by 230 publications

(108 citation statements)

References 15 publications

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“…For Si 7 Cr + , Si 7 Mn + , and Si 7 Cu + such structures have been identified by combined IRMPD spectroscopy and DFT studies. 9,21,30 No IRMPD data are available to confirm the computed structure for Si 7 To investigate further the orbital overlap, the overlap populations (based on the C-squared population analysis, SCPA 31 ) between the AOs of Ar and TM dopant atoms in Com-A of Si 7 TM + ÁAr are plotted in Fig. 5.…”

Section: Moreover the Rg Atom Inmentioning

confidence: 99%

Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects

Ngân

Janssens

Claes

et al. 2015

Phys. Chem. Chem. Phys.

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Mass spectrometry experiments show an exceptionally weak bonding between Si 7 Mn + and rare gas atoms as compared to other exohedrally transition metal (TM) doped silicon clusters and other Si n Mn + (n = 5-10) sizes. The Si 7 Mn + cluster does not form Ar complexes and the observed fraction of Xe complexes is low. The interaction of two cluster series, Si n Mn + (n = 6-10) and Si 7 TM + (TM = Cr, Mn, Cu, and Zn), with Ar and Xe is investigated by density functional theory calculations. The cluster-rare gas binding is for all clusters, except Si 7 Mn + and Si 7 Zn + , predominantly driven by short-range interaction between the TM dopant and the rare gas atoms. A high s-character electron density on the metal atoms in Si 7 Mn + and Si 7 Zn + shields the polarization toward the rare gas atoms and thereby hinders formation of short-range complexes.Overall, both Ar and Xe complexes are similar except that the larger polarizability of Xe leads to larger binding energies.Atomic clusters emerge as interesting materials in the size regime between single atoms and nanoparticles, whose properties are strongly influenced by confinement effects. Understanding of their size and composition dependent structures and properties is primordial for further usage. The interactions between clusters and rare gas (RG) atoms are of crucial importance in many experimental techniques. For example, RG complexes are used for action spectroscopy in cluster science due to the inherent weak interaction, 1 Ar titration and tagging have been used to obtain isomer-specific photoelectron spectra for 2D and 3D gold clusters 2,3 and isomer selective infrared (IR) spectra of niobium clusters. 4 In most experimental studies, it has been assumed that the RG atoms do not significantly influence the intrinsic structure and properties of the bare clusters, and are therefore called messenger or spectator atoms. A negligible influence of the RG atoms is inferred from their low adsorption energies and from insignificant differences in measured IR spectra of elemental clusters and their Ar-complexes, such as for V n + , 5 Nb n + , 6 Ta n + (n = 6-20), 7 Si n + (n = 6-21), 8 as well as for binary Si n V + and Si n Cu + (n = 6-11) clusters. 9 Nevertheless, such an assumption is not always applicable. Stronger cluster-RG interactions, which cause discernible changes in the IR spectra of the bare clusters, were observed for some Co n + , Au n , and doped Au n Y clusters. 10-12 Moreover, the RG tagging of some oxide clusters changes the energetic ordering of the isomers, in which case a low-energetic structural isomer, and thus not the ground state structure of the bare cluster, is probed in the experiment. 13 A simple electrostatic picture was put forward to explain the stronger influence of the RG atom, analogous to models often used to interpret the interaction of RG atoms with metal surfaces 14 or metal complexes. 15 Much effort has been devoted to reveal the nature of interaction between RG and metal surfaces 12,16 or metal-atom complexes. 14,17 There are a...

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Section: Moreover the Rg Atom Inmentioning

confidence: 99%

Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects

Ngân

Janssens

Claes

et al. 2015

Phys. Chem. Chem. Phys.

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“…Using the molecular orbital coefficients, C, and the overlap matrix, S, extracted from the log file, a number of orbital-based population methods have been implemented. The c 2 or CSPA method 13 disregards the fact that basis functions may overlap, and simply defines the contribution, c ai , of a particular atomic orbital, a, to a particular molecular orbital, i, as the square of the molecular orbital coefficient:…”

mentioning

confidence: 99%

cclib: A library for package‐independent computational chemistry algorithms

2007

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There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum.

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“…from the output of Gaussian 09 W calculation were converted into energy (in eV). The compositions of the HOMO and LUMO orbitals were analyzed by SCPA method in Multiwfn programme [21,22].…”

Section: Computational Descriptionmentioning

confidence: 99%

Synthesis, Structure, Property of a Templated Borate [Hdmpip][B5O6(OH)4]

Pan

Luo

et al. 2015

J Clust Sci

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A templated borate [Hdmpip][B 5 O 6 (OH) 4 ] (dmpip = 1,4-dimethylpiperazine) has been synthesized and characterized by single crystal X-ray analysis, element analysis, IR spectroscopy, PXRD, TG-DSC, EPR, luminescence spectroscopy, and quantum chemistry analysis. The title compound contains the [B 5 O 6 (OH) 4 ] -anions that are connected together by O-HÁÁÁH H-bonds to form a 3-D network with 1-D tunnels, in which [Hdmpip] ? cations were located in. The luminescence spectra of [C 9 H 14 N]Á[B 5 O 6 (OH) 4 ] showed tunable luminescence emission by means of annealing treatment from 150 to 360°C.

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Molecular Orbital Calculations on Copper Chloride Complexes

Cited by 230 publications

References 15 publications

Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects

Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects

cclib: A library for package‐independent computational chemistry algorithms

Synthesis, Structure, Property of a Templated Borate [Hdmpip][B5O6(OH)4]

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