20 results on '"Claude A. Daul"'
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2. Modelling Properties of Molecules with open d- or f-Shells Using Density Functional Theory
- Author
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Claude A. Daul
- Subjects
Density functional theory ,Electron paramagnetic resonance ,Ligand field theory ,Shielding constant ,Zero field splitting ,Chemistry ,QD1-999 - Abstract
A new, non-empirical, Density Functional Theory (DFT) based Ligand Field (LF) model is proposed. The calculation involves two steps: (i) an Average Of Configuration (AOC), with equal occupation of the d- or f-orbitals is carried out, (ii) with these orbitals kept frozen, the energies of all Single Determinants (SD) within the whole LF manifold is performed. These energies are then used to estimate all the Racah- and LF-parameters needed in a conventional LF calculation. The results of this first-principle prediction are in very good agreement with the experimental values. Sample calculations of tetrahedral and octahedral Cr-complexes, hexa-acquo Ni(II)-and octaacquo Gd(III)-complexes are used to validate the new model and to analyse the calculated parameters. more...
- Published
- 2004
- Full Text
- View/download PDF
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3. Theoretical investigation of the bonding properties of N-heterocyclic carbenes coordinated to electron-rich d8 metal centers
- Author
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Mihail Atanasov, Claude A. Daul, Carl Wilhelm Schläpfer, Martin Albrecht, and Emmanuel F. Penka
- Subjects
Chemistry ,Organic Chemistry ,Electron ,Biochemistry ,Bond order ,Inorganic Chemistry ,Metal ,chemistry.chemical_compound ,Crystallography ,Computational chemistry ,Group (periodic table) ,visual_art ,Pyridine ,Materials Chemistry ,visual_art.visual_art_medium ,Molecular orbital ,Density functional theory ,Physical and Theoretical Chemistry ,Carbene - Abstract
Density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied for the analysis of the bond between group 10 metals and N-heterocyclic carbene (NHC) in complexes [MX3(NHC)] � (M = Ni, Pd, Pt, X = H, Cl, I). For comparative purposes, similar calculations have been performed for analogous pyridine complexes [MX3(py)] � (py = pyridine). Full geometry optimizations have been performed for all complexes. The role of the M–L p interaction was investigated by the aid of respectively, energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis. The p-bonding contribution increases in the order I < Cl < H, and Pt < Pd < Ni. Most significantly, the absolute p-acceptor ability of the NHC in these complexes is larger than that of pyridine. However, due to the dominant r donor interactions, the relative contribution, that is the p/r ratio, is predicted to be smaller. more...
- Published
- 2007
- Full Text
- View/download PDF
4. Asymmetric μ2-1,1-azido bridged copper(II) complex: Synthesis, X-ray structure, magnetic study and DFT calculations
- Author
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Claude A. Daul, Mohamed Zbiri, Subratanath Koner, Chandan Adhikary, Siddhartha Chaudhuri, and Sandip Saha
- Subjects
Dimer ,Exchange interaction ,chemistry.chemical_element ,Inductive coupling ,Copper ,Inorganic Chemistry ,chemistry.chemical_compound ,Crystallography ,Ferromagnetism ,chemistry ,Computational chemistry ,Materials Chemistry ,Antiferromagnetism ,Azide ,Physical and Theoretical Chemistry ,Monoclinic crystal system - Abstract
A new rare variety asymmetric μ2-1,1-azido bridged copper(II) complex has been synthesized and characterized structurally and magnetically. The complex [Cu2L2(μ2-1,1-N3)2] · H2O · CH3OH (L = 1-(N-ortho-hydroxyacetophenimine)-2-aminoethane) (1), crystallizes in monoclinic space group, P21/n, with a = 9.469(4) A, b = 12.526(8) A, c = 12.899(10) A, β = 105.79(6)°, V = 1472.2(16) A3. X-ray study reveals that he Cu–N(azide)–Cu angles in this complex is 90.4°. This is unusually low in comparison to that of the same angle in other end-on azido-bridged binuclear complexes. Though a strong ferromagnetic interaction between the metal centers is expected in the complex, the coupling has actually been found to be antiferromagnetic (J = −4.2 cm−1), instead. To rationalize this paradoxical magnetic behavior, DFT calculation of this and other four complexes with very similar structure have been performed within broken symmetry framework. The calculated magnetic coupling constants (J) are in excellent agreement, both in sign and in the magnitude of the exchange interaction, with the experimental data, and the spin density map is correctly reproduced. more...
- Published
- 2006
- Full Text
- View/download PDF
5. Theoretical investigation of the exciplexes
- Author
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Mohamed Zbiri and Claude A. Daul
- Subjects
Physics ,Formalism (philosophy of mathematics) ,General Physics and Astronomy ,First principle ,Molecule ,Density functional theory ,Emission spectrum ,Atomic physics ,Potential energy ,Shape of the distribution ,Zeroth order - Abstract
The X 2 Σ 1 / 2 , A 2 Π 1 / 2 , B 2 Σ 1 / 2 , and A 2 Π 3 / 2 states of Cs ∗ He n exciplexes, with n = { 3 , … , 9 } , are studied using first principle density functional theory (DFT) formalism combined with the zeroth order regular approximation (ZORA). The zero points energies (ZPEs) E 0 for Cs ∗ He n are calculated at a first step, in order to estimate the stability of the studied exciplexes. Relativistic calculations are carried out including spin–orbit effect (SO), and potential energy surfaces of Cs ∗ He 6 are shown. The electronic distribution shapes of the studied molecules are also discussed, and their emission lines are evaluated and compared to a new discovered experimental emission spectra, which has been recently assigned, using a semi-empirical model, to Cs(A Π 1 / 2 )He 7 . Our first principle calculation suggests that the discovered emission line is most probably due to a decay of Cs(A Π 1 / 2 )He 6 . more...
- Published
- 2005
- Full Text
- View/download PDF
6. Phototriggered Linkage Isomerization in Ruthenium−Dimethylsulfoxyde Complexes: Insights from Theory
- Author
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Ilaria Ciofini, Claude A. Daul, and Carlo Adamo
- Subjects
Bipyridine ,chemistry.chemical_compound ,Absorption spectroscopy ,chemistry ,Computational chemistry ,Excited state ,Potential energy surface ,chemistry.chemical_element ,Density functional theory ,Time-dependent density functional theory ,Physical and Theoretical Chemistry ,Isomerization ,Ruthenium - Abstract
The ground and excited-state properties of [Ru(bpy)(tpy)dmso] 2 + (bpy = 2,2'-bipyridine, tpy = 2,2':6',2"-terpyridine; dmso = dimethyl sulfoxide) have been studied by the means of density functional theory (DFT). In particular, the singlet ground state and the potential energy surface of the lowest triplet were investigated along the coordinate involved in the S → O linkage isomerization of dmso. The time-dependent-DFT approach (TDDFT) was used to interpret the absorption spectra of the system, while a ΔSCF procedure was applied to compute the emission spectra. The good agreement between computed and experimental spectra highlights the power of DFT approaches in the description of complex transition metal containing systems. In addition, this method allows the full description of the ground and excited potential energy surfaces of [Ru(bpy)(tpy)-dmso] 2 + which can only be roughly derived from experimental data, thus providing clues for further improvement in the engineering of phototriggering materials. more...
- Published
- 2003
- Full Text
- View/download PDF
7. Charge Distribution in Bis-Dioxolene Radical Metal Complexes. Synthesis and DFT Characterization of Dinuclear Co(III) and Cr(III) Complexes with a Mixed-Valent, S = 1/2 Semiquinone-Catecholate Ligand
- Author
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Alessandro Bencini, Fabio Mariotti, Claude A. Daul, Hyoyoung Lee, A. Dei, David A. Shultz, and Lorenzo Sorace
- Subjects
Semiquinone ,Chemistry ,Bridging ligand ,Photochemistry ,Magnetic susceptibility ,Inorganic Chemistry ,Metal ,Crystallography ,Delocalized electron ,Paramagnetism ,visual_art ,visual_art.visual_art_medium ,Density functional theory ,Physical and Theoretical Chemistry ,Cyclic voltammetry - Abstract
Bis-dioxolene bridged dinuclear metal complexes of general formula M2(CTH)2(diox-diox)(PF6)n (n = 2, 3; M = Co(III), Cr(III); CTH = tetraazamacrocycle) have been synthesized using the bis-bidentate ligand 5,5'-di-tert-butyl-3,3',4,4'-tetrahydroxybiphenyl. These complexes were characterized by means of ESR, UV-vis, temperature dependent magnetic susceptibility, and cyclic voltammetry. Our results unambiguously suggest that the tripositive dimetal cations can be described as containing a fully delocalized bis-dioxolene trinegative radical ligand (Cat-Sq) bridging two tripositive metal cations. In this frame the sextet electronic ground state characterizes the Cr2(CTH)2(Cat-SQ)3+ as a result of the antiferromagnetic coupling of the radical bridging ligand with the two equivalent paramagnetic metal centers. The electronic and geometrical structure and the magnetic properties of Cat-Sq and of its complexes have been studied with density functional theory. more...
- Published
- 2001
- Full Text
- View/download PDF
8. Ground and Excited State Properties and Vibronic Coupling Analysis of the Creutz−Taube Ion, [(NH3)5Ru-pyrazine-Ru(NH3)5]5+, Using DFT
- Author
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Alessandro Bencini, and Claude A. Daul, Ilaria Ciofini, and Alessandro Ferretti
- Subjects
Pyrazine ,Chemistry ,Antisymmetric relation ,General Chemistry ,Electronic structure ,Electron ,Biochemistry ,Catalysis ,Ion ,Vibronic coupling ,chemistry.chemical_compound ,Colloid and Surface Chemistry ,Excited state ,Density functional theory ,Atomic physics - Abstract
In this paper we analyze using Density Functional Theory (DFT) the electronic structure of the Creutz−Taube ion, [(NH3)5Ru-pyrazine-Ru(NH3)5]5+, a classical example of a mixed-valence complex. A complete structural and bonding analysis, description of the low-lying excited states, and a vibronic coupling calculation along both the symmetric and the antisymmetric Ru-pyrazine-Ru stretching mode are presented. The results are in very good agreement with the reported experimental data and we are able to assign unambiguously this compound as a Class III system, following the Robin and Day classification. In this work we demonstrate that DFT does offer a unique tool for handling the localization−delocalization of electrons in mixed-valence systems and therefore we expect that this approach can play an important role in characterizing electron-transfer systems. Localized Ru−N(pyrazine) stretching in the range 254−275 cm-1 has been estimated from our calculations, which should be used in future model Hamiltonians... more...
- Published
- 1999
- Full Text
- View/download PDF
9. Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+
- Author
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and Claude A. Daul, Ilaria Ciofini, Alessandro Bencini, Federico Totti, and Vincenzo Barone
- Subjects
Valence (chemistry) ,Chemistry ,General Chemistry ,Electron ,Electronic structure ,Biochemistry ,Molecular physics ,Catalysis ,Delocalized electron ,Colloid and Surface Chemistry ,Transition metal ,Computational chemistry ,Excited state ,Molecule ,Condensed Matter::Strongly Correlated Electrons ,Density functional theory - Abstract
Density functional theory has been successfully applied to characterize the electronic structure and the magnetic properties of the mixed valence dinuclear complex [Fe2(OH)3(tmtacn)2]2+ modeled by replacing the tmtacn ligand with three ammonia molecules. Spectroscopic and magnetic properties have been computed in nice agreement with the experimental values. Minimum energy path calculations allowed us to compute the frequencies ν associated with the normal coordinate Q- responsible for the delocalization of the extra electron, and we present here a procedure for the full characterization of mixed valence transition metal dimers. more...
- Published
- 1998
- Full Text
- View/download PDF
10. DFT modeling of the relative affinity of nitrogen ligands for trivalent f elements: an energetic point of view
- Author
-
Claude A. Daul, Pascale Maldivi, Laurence Petit, and Carlo Adamo
- Subjects
Lanthanide ,Ligand ,Enthalpy ,General Chemistry ,Crystal structure ,Actinide ,Quantum chemistry ,Catalysis ,chemistry.chemical_compound ,chemistry ,Computational chemistry ,Pyridine ,Materials Chemistry ,Density functional theory - Abstract
In many theoretical studies dealing with the selective complexation of trivalent actinides with respect to trivalent lanthanides, the method of calculation is assessed by comparing computed geometries with crystal structures that are often available. Yet, the selectivity is better rationalized through thermodynamic data, as enthalpy and entropy terms. In this article, we have theoretically modeled competing complexation reactions of [Ce(terpy)3]3+, [U(terpy)3]3+, [Ce(MeBTP)3]3+ and [U(MeBTP)3]3+ systems (terpy = 2,2′:6′2″-terpyridine; MeBTP = methyl-2,6-di(1,2,4-triazin-3-yl)pyridine) within the framework of the Density Functional Theory. Our calculations manage to qualitatively account for the experimental relative stabilities of terpy and MeBTP complexes, and in particular for the better coordinating strength of MeBTP for trivalent uranium. We also show by comparing the MeBTP ligand with its non-alkylated form (HBTP) that model systems often used in quantum chemistry must be carefully chosen when energetic comparisons are undertaken. more...
- Published
- 2008
11. A theoretical characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions
- Author
-
Alain Borel, Claude A. Daul, Laurence Petit, Pascale Maldivi, and Carlo Adamo
- Subjects
Ligand field theory ,Nephelauxetic effect ,actinides ,Chemistry ,Rare earth ,ligand-field theory ,Spectral line ,Characterization (materials science) ,Inorganic Chemistry ,Atomic orbital ,Computational chemistry ,Physical chemistry ,lanthanides ,Density functional theory ,Physical and Theoretical Chemistry ,Absorption (chemistry) ,density-functional theory - Abstract
Experimental uncertainties concerning the coordination mode of trivalent plutonium in concentrated LiCl have led us to theoretically evaluate the f-f transitions of a series of rare earth aquo and chloro complexes. The calculation of Pr(III), U(III), Np(III), and Pu(III) systems' spectra was undertaken using the LFDFT (ligand field density functional theory) route that combines the backgrounds of ligand field (LF) theory with Kohn-Sham orbitals. LF parameters are fitted to previous DFT calculations, thus preventing the use of empirical data. The f-f transitions values are globally well predicted, but the lack of accurate experimental references can sometimes hinder reliable comparisons. Despite this, the nephelauxetic effect from aquo to chloro complexes is clearly observed through both spectral red shifts and the decrease in F2, the Slater-Condon parameter. Accordingly, this work provides the first theoretical characterization of covalency in trivalent f elements through their electronic spectra. more...
- Published
- 2008
12. Electron-structure calculations and bond order analysis using density functional theory of cationic dinuclear arene ruthenium complexes
- Author
-
Claude A. Daul, Emmanuel Penka Fowe, Bruno Therrien, and Georg Süss-Fink
- Subjects
Chemistry ,Cationic polymerization ,Molecular Conformation ,chemistry.chemical_element ,Electrons ,Stereoisomerism ,Electron ,Decomposition ,Bond order ,Electron localization function ,Ruthenium ,Inorganic Chemistry ,Crystallography ,Models, Chemical ,Computational chemistry ,Cations ,Organometallic Compounds ,Quantum Theory ,Molecular orbital ,Density functional theory ,Computer Simulation ,Physical and Theoretical Chemistry ,Calixarenes - Abstract
The structure and nature of the metal-metal bonding interaction in the cationic complexes [(eta6-C6Me6)2Ru2(mu2-H)3]+ (1), [(eta6-C6Me6)2Ru2(mu2-H)2(mu2-1,4-SC6H4Br)]+ (2), [(eta6-C6Me6)2Ru2(mu2-H)(mu2-1,4-SC6H4Br)2]+ (3), and [(eta6-C6Me6)2Ru2(mu2-1,4-SC6H4Br)3]+ (4) have been studied at the density functional theory (DFT) level using molecular orbital (MO) theory, bond order (BO) analysis, bond decomposition energy (BDE), electron localization function (ELF), and Laplacian of the density methods. The results show that there is no direct bond between the two ruthenium atoms in 1-4, the MO interaction within the diruthenium backbone being stabilized by the bridging ligands. For complex 1, the ELF clearly shows that the bond within the diruthenium backbone is through the three bridging hydride ligands, which act as a sort of glue by forming three-center two-electron bonds characterized by (Ru, H, Ru) basins with 1.8 e mostly located in the H atomic basin. more...
- Published
- 2007
13. Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Γ-point approximation
- Author
-
Matt Challacombe, Claude A. Daul, and Valéry Weber
- Subjects
Physics ,Formalism (philosophy of mathematics) ,Recurrence relation ,Quantum mechanics ,Exchange interaction ,Hartree–Fock method ,Linear scale ,General Physics and Astronomy ,Exchange matrix ,Physics::Atomic Physics ,Physical and Theoretical Chemistry ,Electron repulsion integral ,Gas phase - Abstract
Recently, linear scaling construction of the periodic exact Hartree-Fock exchange matrix within the Γ-point approximation has been introduced [J. Chem. Phys. 122, 124105 (2005)]. In this article, a formalism for evaluation of analytical Hartree-Fock exchange energy gradients with respect to atomic positions and cell parameters at the Γ-point approximation is presented. While the evaluation of exchange gradients with respect to atomic positions is similar to those in the gas phase limit, the gradients with respect to cell parameters involve the accumulation of atomic gradients multiplied by appropriate factors and a modified electron repulsion integral (ERI). This latter integral arises from use of the minimum image convention in the definition of the Γ-point Hartree-Fock approximation. We demonstrate how this new ERI can be computed with the help of a modified vertical recurrence relation in the frame of the Obara-Saika and Head-Gordon-Pople algorithm. As an illustration, the analytical gradients have been used in conjunction with the QUICCA algorithm [K. Németh and M. Challacombe, J. Chem. Phys. 121, 2877 (2004)] to optimize periodic systems at the Hartree-Fock level of theory. more...
- Published
- 2006
14. Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes
- Author
-
Titus A. Jenny, Venkatachalam Tamilmani, and Claude A. Daul
- Subjects
Materials science ,Nics ,Aromaticity ,Selective chemistry of single-walled nanotubes ,General Medicine ,General Chemistry ,Electronic structure ,Carbon nanotube ,Ring (chemistry) ,Condensed Matter::Mesoscopic Systems and Quantum Hall Effect ,Dft ,law.invention ,Nanotube ,Crystallography ,Condensed Matter::Materials Science ,Chemistry ,Zigzag ,law ,Computational chemistry ,Nbo ,Physics::Atomic and Molecular Clusters ,Density functional theory ,QD1-999 ,Natural bond orbital - Abstract
Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C40H20 nanotubes have been considered. Calculations show that the armchair isomer is the most stable among the three types and they further reveal the factors that stabilize this isomer. Nucleus-independent chemical shift calculations indicate the aromaticity of the individual hexagonal rings in the carbon nanotubes and explain the extent of electron delocalization in them. more...
- Published
- 2006
15. Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory
- Author
-
Mihail Atanasov and Claude A. Daul
- Subjects
Ligand field theory ,Spin states ,Metal K-edge ,Chemistry ,General Medicine ,General Chemistry ,Metal L-edge ,Electronic absorption and emission spectra ,d electron count ,Chemical bond ,Chemical physics ,Crystal field theory ,Computational chemistry ,Transition metal dimer complexes ,Density functional theory ,QD1-999 ,Magnetic-exchange coupling - Abstract
The research activity within our laboratory of computational chemistry at the University of Fribourg is presented. In this review, a brief outline of a recently proposed Ligand Field Density Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal complexes is given. Applications of the model to dinuclear complexes are illustrated for the interpretation of exchange coupling in the bis-?-hydroxo-bridged dimer of Cu(II) and to the description of the quadruple metal-metal bond in Re2Cl82?. The analysis of the chemical bonding is compared with results obtained using other approaches, i.e. the Extended Transition State model and the Electron Localization Function. It is shown that the DFT supported Ligand Field Theory provides consistent description of the ground and excited state properties of transition metal complexes. more...
- Published
- 2005
16. MODELING MOLECULAR MAGNETISM USING DFT
- Author
-
Ilaria Ciofini, Alessandro Bencini, and Claude A. Daul
- Subjects
Magnetism ,Chemical physics ,Chemistry - Published
- 2002
- Full Text
- View/download PDF
17. Ligand Field Theory: An ever-modern theory
- Author
-
Claude A Daul
- Subjects
Ligand field theory ,History ,010304 chemical physics ,Chemistry ,Molecular orbital theory ,02 engineering and technology ,Electronic structure ,021001 nanoscience & nanotechnology ,01 natural sciences ,Computer Science Applications ,Education ,Delocalized electron ,Theoretical physics ,Atomic orbital ,Crystal field theory ,0103 physical sciences ,Tetrahedron ,0210 nano-technology ,Wave function - Abstract
The Ligand Field (LF) model in molecular science or the Crystal Field model in condensed matter science has been introduced more than eighty years ago. Since then, this theory plays a central role each time that molecules containing d- and/or f-elements with open shells are adressed. No doubt, this fact is related to the dominant localisation of the frontier orbitals within the metal-sphere. This common feature enables us to describe approximately the electronic structure of these molecules using orbitals that are centred on a single atom and to treat their interaction with the chemical environment essentially as a perturbation. Another reason for the success of this simple theory is the fact that the more accurate molecular orbital theory does generally over-estimate covalence of transition metal atoms and thus yields wave functions that are too delocalized. We give here a survey of the development of LF theory since its introduction simultaneously by Hans Bethe and John Hasbrouck van Vleck more than eighty years ago. Over the years, LF theory was a semi-empirical model with adjustable parameter until the end of last century when we introduced non-empirical LF theory that is based on DFT calculations. The results of this first-principle prediction are in very good agreement with the experimental observations. Sample calculations of tetrahedral and octahedral Cr-complexes and hexa-acquo Ni(II)-complexes are used to validate the new model and to analyse the calculated parameters more...
- Published
- 2013
- Full Text
- View/download PDF
18. DFT-Based Studies on the Jahn−Teller Effect in 3d Hexacyanometalates with Orbitally Degenerate Ground States.
- Author
-
Mihial Atanasov, Peter Comba, Claude A. Daul, and Andreas Hauser
- Published
- 2007
- Full Text
- View/download PDF
19. DFT Studies on the Magnetic Exchange Across the Cyanide Bridge.
- Author
-
Mihail Atanasov, Peter Comba, and Claude A. Daul
- Published
- 2006
- Full Text
- View/download PDF
20. Principal component analysis and DFT study of differential alkali metal cation sensing by carbonylmetal crown ether complexes
- Author
-
Christopher E. Anson, Colin S. Creaser, Claude A. Daul, and G. Richard Stephenson
- Abstract
Principal component analysis (PCA) of FTIR spectra in the presence of lithium sodium and potassium perchlorate salts in methanol differentiates the responses of tricarbonyl(?6 benzo 15 crown 5) chromium(0) (1) using data from the symmetric (?sym) and antisymmetric (?asym) Cr CO vibrational stretching modes. X ray crystallographic data for the sodium perchlorate coordination complex 1??Na+ and dimensions from DFT derived structures of 1??Li+ 1??Na+ and 1??K+ indicate that binding M+ in the crown causes electron density and structural changes in the [O(4) C(9) C(4) O(8)]Cr C(1)=O(1) sections of 1 which vary depending on the nature of the cation. This suggests a mode of action in which Li+ associates less strongly with O(4/8) than with the oxygen atoms at the far end of the crown while Na+ and K+ differ in the extent of s and p contributions to their effect on ?sym and ?asym. Comparing FTIR data6 from complex 1 tricarbonyl(? 1 phenyl 1 aza 15 crown 5)chromium(0) (2) and tricarbonyl(?6 2 phenyl 15 crown 5) chromium(0) (3) with a wider range of cations (NH4+ Li+ Na+ K+ Rb+ Cs+Mg2+ Ba2+) and anions (AcO– BPh4– Br– C1O4– I– SCN–) showed that 1 and 3 both responded significantly to the different metal cations but 2 did not. The relative cation differentiation of 1 2 and 3 was measured using the parameter ?R(cation) and ratios of ?N(cation)s [calculated from ?R(cation) values] distinguished different effects in the FTIR spectra of 1 and 3 for different pairs of cations. more...
- Full Text
- View/download PDF
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