ElaStic: A universal tool for calculating elastic constants from first
... of a crystal as a function of the imposed strain. The current implementation of ElaStic is interfaced with the computer packages exciting, WIEN2k, and Quantum ESPRESSO, all of them based on DFT [12, 13]. An extension of ElaStic such as to interface it with other DFT codes is straightforward. Further ...
... of a crystal as a function of the imposed strain. The current implementation of ElaStic is interfaced with the computer packages exciting, WIEN2k, and Quantum ESPRESSO, all of them based on DFT [12, 13]. An extension of ElaStic such as to interface it with other DFT codes is straightforward. Further ...
Transition Metal Chemistry - Site title
... – Electrostatic crystal field theory – Combination of the two f ligand field theory ...
... – Electrostatic crystal field theory – Combination of the two f ligand field theory ...
Unit 3 2 Basic Mole Conversions and Mole Maps
... Meaning: For every 2 mol of ethane, 7 mol of dioxygen molecules are consumed in the combustion (a ratio of 2 to 7) This produces 4 moles of carbon dioxide, 6 moles of water and releases 3,170 kJ of energy from the bonding chemicals to the environment. This set of relationships can indicate, at a gla ...
... Meaning: For every 2 mol of ethane, 7 mol of dioxygen molecules are consumed in the combustion (a ratio of 2 to 7) This produces 4 moles of carbon dioxide, 6 moles of water and releases 3,170 kJ of energy from the bonding chemicals to the environment. This set of relationships can indicate, at a gla ...
Substituent groups in aryl- and arylalkylphosphanes: effects on
... Phosphanes contain a lone electron pair at the phosphorus atom, which is used for the formation of a σ-bond with metals. π-Back-bonding from the d-orbitals of metals in low oxidation states is important in the case of electron-rich metals. The P–R σ*-orbitals are utilized for π-back-bonding, and emp ...
... Phosphanes contain a lone electron pair at the phosphorus atom, which is used for the formation of a σ-bond with metals. π-Back-bonding from the d-orbitals of metals in low oxidation states is important in the case of electron-rich metals. The P–R σ*-orbitals are utilized for π-back-bonding, and emp ...
The Luminescent Properties of Yttrium Oxyapatite Doped
... D0 -7F2 emission of Eu3+ ions belongs to the hypersensitive, forced electric dipole transition, which is highly sensitive on the symmetry of Eu3+ surrounding [1-2]. Generally, the 7FJ energy levels of free Eu3+ ions (4f6 electron configuration) in a crystal lattice split under the effect of crystal ...
... D0 -7F2 emission of Eu3+ ions belongs to the hypersensitive, forced electric dipole transition, which is highly sensitive on the symmetry of Eu3+ surrounding [1-2]. Generally, the 7FJ energy levels of free Eu3+ ions (4f6 electron configuration) in a crystal lattice split under the effect of crystal ...
Electron Paramagnetic Resonance Study of the Copper(II
... The dissolution of calcite and dolomite represents about 50% of the chemical denudation of the continents. The reservoir of ...
... The dissolution of calcite and dolomite represents about 50% of the chemical denudation of the continents. The reservoir of ...
Advances in f-element cyanide chemistry
... This Dalton perspective gives an overview of the development of cyanide chemistry of 4f- and 5f-elements, a field which was poorly explored in contrast to the attention paid to the cyanide complexes of the d transition metals. The use of the cyanide ligand led to the discovery of mono- and polycyanid ...
... This Dalton perspective gives an overview of the development of cyanide chemistry of 4f- and 5f-elements, a field which was poorly explored in contrast to the attention paid to the cyanide complexes of the d transition metals. The use of the cyanide ligand led to the discovery of mono- and polycyanid ...
New Insights into the Coordination Chemistry and Molecular
... D2O. Finally, (pulsed) ESR and electron-nuclear double resonance studies have been carried out on frozen solutions at temperatures even down to 4 K.20,40,41,43 Hence, it is very difficult to compare data and to draw objective and integrated conclusions. In our opinion, a more successful strategy to ...
... D2O. Finally, (pulsed) ESR and electron-nuclear double resonance studies have been carried out on frozen solutions at temperatures even down to 4 K.20,40,41,43 Hence, it is very difficult to compare data and to draw objective and integrated conclusions. In our opinion, a more successful strategy to ...
Journal - AIMS Lab
... the recent state of the art 29Si & 27Al NMR study (coupled with1H NMR) published by Rawal et al.23 provided a new insight into the atomic arrangement of silicate and aluminate species in hydrated cement pastes. It is argued that in a real cement gel, the aluminum species are mostly octahedral includ ...
... the recent state of the art 29Si & 27Al NMR study (coupled with1H NMR) published by Rawal et al.23 provided a new insight into the atomic arrangement of silicate and aluminate species in hydrated cement pastes. It is argued that in a real cement gel, the aluminum species are mostly octahedral includ ...
NOMENCLATURE OF ORGANOMETALLIC COMPOUNDS OF THE
... The additive system for naming inorganic coordination compounds regards a compound as a combination of a central atom, usually that of a metal, to which a surrounding array of other atoms or groups of atoms is attached, each of which is called a ligand. A coordination entity may be a neutral molecul ...
... The additive system for naming inorganic coordination compounds regards a compound as a combination of a central atom, usually that of a metal, to which a surrounding array of other atoms or groups of atoms is attached, each of which is called a ligand. A coordination entity may be a neutral molecul ...
PDF (Chapter1)
... borate-templated donor ligands such as (pyrazolyl)borates, (thioether)borates, and (amino)borates. In this context, the (pyrazolyl)borates are best regarded as three-electron LX-type donors due to the significant delocalization of the anionic charge through several resonance structures. In contrast, ...
... borate-templated donor ligands such as (pyrazolyl)borates, (thioether)borates, and (amino)borates. In this context, the (pyrazolyl)borates are best regarded as three-electron LX-type donors due to the significant delocalization of the anionic charge through several resonance structures. In contrast, ...
Chapter - Imperial Valley College
... • Structural Formula describe the kinds of elements found in the compound, the numbers of their atoms, order of atom attachment, and the kind of attachment they do not directly describe the 3-dimensional shape, but an experienced chemist can make a good guess at it use lines to represent covalen ...
... • Structural Formula describe the kinds of elements found in the compound, the numbers of their atoms, order of atom attachment, and the kind of attachment they do not directly describe the 3-dimensional shape, but an experienced chemist can make a good guess at it use lines to represent covalen ...
Chapter
... found in the compound, the numbers of their atoms, order of atom attachment, and the kind of attachment – they do not directly describe the 3-dimensional shape, but an experienced chemist can make a good guess at it – use lines to represent covalent bonds – each line describes the number of electron ...
... found in the compound, the numbers of their atoms, order of atom attachment, and the kind of attachment – they do not directly describe the 3-dimensional shape, but an experienced chemist can make a good guess at it – use lines to represent covalent bonds – each line describes the number of electron ...
1 - DORAS
... T h e present work probes the ground and excited state energy structures of a variety of Ru(II) complexes to better understanding the factors which affect their photo - chemical and - physical properties. ...
... T h e present work probes the ground and excited state energy structures of a variety of Ru(II) complexes to better understanding the factors which affect their photo - chemical and - physical properties. ...
Inorganic Chemistry
... the topics included were selected in order to provide essential information in the major areas of inorganic chemistry (molecular structure, acid-base chemistry, coordination chemistry, ligand field theory, solid state chemistry, etc.). These topics form the basis for competency in inorganic chemistry ...
... the topics included were selected in order to provide essential information in the major areas of inorganic chemistry (molecular structure, acid-base chemistry, coordination chemistry, ligand field theory, solid state chemistry, etc.). These topics form the basis for competency in inorganic chemistry ...
and Nickel(II) Chlorides
... The position of the N⫺H stretching vibration in the infrared spectra is determined by the strength of the M⫺N⫺H bond and by the strength of the hydrogen bond (N⫺H···O or N⫺H···Cl) [16]. According to the literature [17], the NH2 stretching vibrations shift to lower wavenumbers if these bonds become s ...
... The position of the N⫺H stretching vibration in the infrared spectra is determined by the strength of the M⫺N⫺H bond and by the strength of the hydrogen bond (N⫺H···O or N⫺H···Cl) [16]. According to the literature [17], the NH2 stretching vibrations shift to lower wavenumbers if these bonds become s ...
Two Novel Bi-Based Borate Photocatalysts: Crystal Structure
... (Bi2O2)2+ and (CO3)2− layers, presenting a new structural type of photocatalyst. Intrigued by the synergistic effects of layer structure and hybridized energy band, it is of great interest and importance to develop new Bi-based, especially Sillén-related, compounds for photocatalysis application. In ...
... (Bi2O2)2+ and (CO3)2− layers, presenting a new structural type of photocatalyst. Intrigued by the synergistic effects of layer structure and hybridized energy band, it is of great interest and importance to develop new Bi-based, especially Sillén-related, compounds for photocatalysis application. In ...
Unsymmetrically Bridged Methyl Groups as Intermediates in the
... agostic interaction with the other. For late transition metal complexes the unsymmetric mode B is by far the more common, with only a few examples reported of species of type A.41-45 In this paper we extend our previous studies on the Rh/Ru30 and Rh/Os31,32 systems to include the Ir/Ru metal combina ...
... agostic interaction with the other. For late transition metal complexes the unsymmetric mode B is by far the more common, with only a few examples reported of species of type A.41-45 In this paper we extend our previous studies on the Rh/Ru30 and Rh/Os31,32 systems to include the Ir/Ru metal combina ...
ZERO-FIELD ANISOTROPIC SPIN HAMILTONIANS IN FIRST-ROW APPLICATIONS
... WARNING. On having consulted this thesis you’re accepting the following use conditions: Spreading this thesis by the TDX (www.tesisenxarxa.net) service has been authorized by the titular of the intellectual property rights only for private uses placed in investigation and teaching activities. Reprod ...
... WARNING. On having consulted this thesis you’re accepting the following use conditions: Spreading this thesis by the TDX (www.tesisenxarxa.net) service has been authorized by the titular of the intellectual property rights only for private uses placed in investigation and teaching activities. Reprod ...
input
... This group allows certain standard basis sets to be easily given. If this group is omitted, the basis set must be given instead in the $DATA group. GBASIS = Name of the Gaussian basis set. = MINI - Huzinaga's 3 gaussian minimal basis set. Available H-Rn. = MIDI - Huzinaga's 21 split valence basis se ...
... This group allows certain standard basis sets to be easily given. If this group is omitted, the basis set must be given instead in the $DATA group. GBASIS = Name of the Gaussian basis set. = MINI - Huzinaga's 3 gaussian minimal basis set. Available H-Rn. = MIDI - Huzinaga's 21 split valence basis se ...
Computational Evidence of the Importance of Substituent Bulk on
... The complex IrH2(PtBu2Ph)2+ is a remarkable candidate for an agostic bond. It is a 14-electron species with two empty orbitals, a positive charge to increase the Lewis acidic character of the metal, numerous CH bonds to donate to the electrondeficient Ir, and no π-donor ligand to stabilize the high ...
... The complex IrH2(PtBu2Ph)2+ is a remarkable candidate for an agostic bond. It is a 14-electron species with two empty orbitals, a positive charge to increase the Lewis acidic character of the metal, numerous CH bonds to donate to the electrondeficient Ir, and no π-donor ligand to stabilize the high ...
IOSR Journal of Applied Chemistry (IOSR-JAC)
... stability of the complexes and also supports the fact that water present is only coordinated water. The obtained experimental values of % MnS are in good agreement with the theoretical values once again confirming the proposed compositions. The electronic spectral data on the complexes are also give ...
... stability of the complexes and also supports the fact that water present is only coordinated water. The obtained experimental values of % MnS are in good agreement with the theoretical values once again confirming the proposed compositions. The electronic spectral data on the complexes are also give ...
Effect of the ribose versus 2`-deoxyribose residue on the
... detailed comparison is available of the metal ion-binding properties between nucleoside 5’-phosphates and 2’-deoxynucleoside 5’-phosphates. Therefore, we have measured here by potentiometric pH titrations the stabilities of several metal ion complexes formed with 2’-deoxyadenosine 5’-monophosphate ( ...
... detailed comparison is available of the metal ion-binding properties between nucleoside 5’-phosphates and 2’-deoxynucleoside 5’-phosphates. Therefore, we have measured here by potentiometric pH titrations the stabilities of several metal ion complexes formed with 2’-deoxyadenosine 5’-monophosphate ( ...
Jahn–Teller effect
The Jahn–Teller effect, sometimes also known as Jahn–Teller distortion, describes the geometrical distortion of molecules and ions that is associated with certain electron configurations. This electronic effect is named after Hermann Arthur Jahn and Edward Teller, who proved, using group theory, that orbital nonlinear spatially degenerate molecules cannot be stable. The Jahn–Teller theorem essentially states that any nonlinear molecule with a spatially degenerate electronic ground state will undergo a geometrical distortion that removes that degeneracy, because the distortion lowers the overall energy of the species. For a description of another type of geometrical distortion that occurs in crystals with substitutional impurities see article off-center ions.