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9 results on '"Department of Chemistry [Vancouver] (UBC Chemistry)"'

1. 31 P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere

Author

Christophe Raynaud, Odile Eisenstein, Eliott Norbert-Agaisse, Brian R. James, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Department of Chemistry [Vancouver] (UBC Chemistry), University of British Columbia (UBC), Hylleraas Centre for Quantum Molecular Sciences (Hylleraas), Department of Chemistry [Oslo], Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO)-Faculty of Mathematics and Natural Sciences [Oslo], and University of Oslo (UiO)-University of Oslo (UiO)

Subjects
Denticity, Coordination sphere, 010405 organic chemistry, Chemistry, Ligand, Chemical shift, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, Bond length, Chemical species, Crystallography, Density functional theory, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, Natural bond orbital
Abstract

International audience; NMR chemical shift has been the most versatile marker of chemical structures, by reflecting global and local electronic structures, and is very sensitive to any change within the chemical species. In this work, a set of Ru(II) complexes with the same five ligands and a variable 6 th ligand L (none, H2O, H2S, CH3SH, H2, N2, N2O, NO + , C=CHPh, and CO) is studied, using as the NMR reporter, the phosphorus PA of a coordinated bidentate PAN ligand (PAN = o-diphenylphosphino-N,N'dimethylaniline). The chemical shift of PA in RuCl2(PAN)(PR3)(L) (R = phenyl, p-tolyl or p-FC6H4) was shown to increase as the RuPA bond distance decreases, an observation that was not rationalized. This work, using density functional theory (DFT) calculations, reproduces reasonably well the observed 31 P chemical shifts for these complexes, and the correlation between the shifts and the RuPA bond distance as L varies. An interpretation of this correlation is proposed using a Natural Chemical Shift (NCS) analysis based on the Natural Bonding Orbital (NBO) method. This analysis of the principal components of the chemical shift tensors shows how the s-donating properties of L have a particularly high influence on the phosphine chemical shifts.

Published
2020
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2. Straightforward convergent access to 2-arylated polysubstituted benzothiazoles

Author

Emmanuel Gras, David M. Perrin, Omar Sadek, Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry [Vancouver] (UBC Chemistry), University of British Columbia (UBC), Institut des Technologies Avancées en sciences du Vivant (ITAV), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Université Toulouse III-Paul Sabatier, French Canadian Research Fund, Centre National de la Recherche Scientifique (CNRS), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)

Subjects
010405 organic chemistry, Organic Chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Combinatorial chemistry, 0104 chemical sciences, chemistry.chemical_compound, Benzothiazole, chemistry, Drug Discovery, Physical organic chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Reactivity (chemistry)
Abstract

International audience; A modular access to 2,4 disubstituted benzothiazoles has been achieved though the intermediacy of 4-bromo-2-iodobenzothiazole. The difference in reactivity of both halogens was advantageously exploited to achieve sequential Suzuki-Miyaura cross-coupling giving access to a range of polyaromatic derivatives featuring a central benzothiazole core.

Published
2019
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3. Unsymmetrical diaryliodonium phenyltrifluoroborate salts: Synthesis, structure and fluorination

Author

Omar Sadek, David M. Perrin, Emmanuel Gras, Department of Chemistry [Vancouver] (UBC Chemistry), University of British Columbia (UBC), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Technologies Avancées en sciences du Vivant (ITAV), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Université Paul Sabatier, and French Canadian Research Fund

Subjects
Organotrifluoroborate, 010405 organic chemistry, Aryl, Organic Chemistry, Fluoride products, Crystal structure, 010402 general chemistry, 01 natural sciences, Biochemistry, Combinatorial chemistry, 0104 chemical sciences, Diaryliodonium, Inorganic Chemistry, chemistry.chemical_compound, chemistry, Fluorination, Preliminary report, Environmental Chemistry, Reactivity (chemistry), [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, Fluorinated arenes
Abstract

International audience; The unprecedented reaction of organotrifluoroborates salts of unsymmetrical diaryliodoniums to give aryl fluorides is presented. This preliminary report describes the first synthesis of unsymmetrical diaryliodonium phenyltrifluoroborates along with an exemplary x-ray crystal structure, and explores their reactivity regarding the fluorination of the diaryliodonium cation. Fluorination was found to be chemoselective, providing exclusively hindered aryl fluoride products in moderate to good yields (up to 89%).

Published
2019
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4. Expanding the Balz-Schiemann Reaction: Organotrifluoroborates Serve as Competent Sources of Fluoride Ion for Fluoro-Dediazoniation

Author

Omar Sadek, Tharwat Mohy El Dine, David M. Perrin, Emmanuel Gras, Department of Chemistry [Vancouver] (UBC Chemistry), University of British Columbia (UBC), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées

Subjects
chemistry.chemical_classification, Steric effects, 010405 organic chemistry, Aryl, Organic Chemistry, Salt (chemistry), chemistry.chemical_element, General Chemistry, 010402 general chemistry, 01 natural sciences, Combinatorial chemistry, Catalysis, 0104 chemical sciences, Ion, chemistry.chemical_compound, chemistry, Organotrifluoroborate, Fluorine, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Balz–Schiemann reaction, Fluoride
Abstract

International audience; Abstract The Balz–Schiemann reaction endures as a method for the preparation of (hetero)aryl fluorides yet is eschewed due to the need for harsh conditions or high temperatures along with the need to isolate potentially explosive diazonium salts. In a departure from these conditions, we show that various organotrifluoroborates (RBF3−s) may serve as fluoride ion sources for solution-phase fluoro-dediazoniation in organic solvents under mild conditions. This methodology was successfully extended to a one-pot process obviating aryl diazonium salt isolation. Sterically hindered (hetero)anilines are fluorinated under unprecedentedly mild conditions in good-to-excellent yields. Taken together, this work expands the repertoire of RBF3−s to act as fluorine ion sources in an update to the classic Balz–Schiemann reaction.

Published
2018
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5. Naphthylaminoborane: from structural switches to frustrated Lewis pair reactivity

Author

Sarah Cadet, Daniel Pla, Emmanuel Gras, Omar Sadek, Béatrice Mestre-Voegtlé, Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Hétérochimie Fondamentale et Appliquée (LHFA), Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Centre National de la Recherche Scientifique (CNRS), Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique (SPCMIB), Department of Chemistry [Vancouver] (UBC Chemistry), and University of British Columbia (UBC)

Subjects
Molecular switch, Steric effects, Stereochemistry, Acenaphthene, chemistry.chemical_element, Electron, Frustrated Lewis pair, Inorganic Chemistry, Crystallography, chemistry.chemical_compound, chemistry, [CHIM]Chemical Sciences, Moiety, Molecular orbital, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Boron, ComputingMilieux_MISCELLANEOUS
Abstract

International audience; A series of naphthyl-bridged amino-borane derivatives, namely 1-(dimethylamino)-8-naphthylboranes (1, 3, 5, 7) and 5-(dimethylamino)-6-acenaphthylboranes (2, 4, 6, 8, 10, 11), differing in the steric and electronic properties of the boryl moiety, have been synthesized and fully characterized by spectroscopic and crystallographic means. Structural X-ray analysis of the peri-atom displacement and ring torsion angles served to experimentally assess the presence and magnitude of the B-N interactions. The reversible quaternarization of nitrogen has been explored and was found to provide an efficient switch corresponding to different molecular organizations. The electronic characteristics of the nature of B-N interactions were further studied by Natural Bonding Orbital analysis derived from the theoretically calculated electron densities. This real-space bonding indicator discriminates the bonding B-N contact in 5 from the nonbonding in 8, which correlates with the flexibility of the naphthyl scaffold to respond to the Lewis acidity of boron allowing shorter peri interactions. Whereas, the steric shielding imposed by the two mesityl groups, and/or the rigidity of the acenaphthene framework disrupt B-N interaction. Thus, this communication reports on the modulation of the B-N bonding continuum by means of structural tuning leading to a molecular switch, as well as its implications towards revealing FLP reactivities through the isolation of intermediates of a stepwise mechanism.

Published
2015
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6. Density Functional Study of Spin State in CpM(NO)X2 (M = Mo, Cr; X = Cl, NH2, CH3): Spectrochemical and Nephelauxetic Effects in Organometallic Compounds1

Author

Peter Legzdins, Kevin M. Smith, and W. Stephen McNeil, Rinaldo Poli, Department of Chemistry [Vancouver] (UBC Chemistry), University of British Columbia (UBC), Laboratoire de Synthèse et Electrosynthèse Organométalliques (LSEO), and Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)

Subjects
Spin states, Electrical energy, Ligands, 010402 general chemistry, Quantum mechanics, 01 natural sciences, Dissociation (chemistry), Inorganic Chemistry, Paramagnetism, chemistry.chemical_compound, Mathematical methods, Computational chemistry, Amide, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Singlet state, Physical and Theoretical Chemistry, 010405 organic chemistry, Chemistry, Organic Chemistry, Amides, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Bond length, Crystallography, Diamagnetism, Electron configuration
Abstract

International audience; The relationship between spin state and metal−ligand bonding interactions in CpM(NO)X2 species was investigated using density functional computational techniques. The geometries of CpM(NO)Cl2 (M = Cr, Mo), CpCr(NO)(NH2)X, and CpCr(NO)(CH3)X (X = Cl, CH3) were optimized at the DFT-B3LYP level for both the diamagnetic (S = 0) and paramagnetic (S = 1) electronic configurations. While the geometric parameters of the singlet compounds matched well with structures determined experimentally, the Cr−NO bond lengths in the triplet species exceeded the experimentally observed range by a significant margin, thereby indicating a propensity for nitrosyl-ligand dissociation from the high-spin complexes. The order of relative singlet vs triplet spin-state stability (expressed as ΔEs-t (kcal/mol)) was determined to be CpCr(NO)Cl2 (8.20) > CpCr(NO)(CH3)Cl (1.52) ≈ CpCr(NO)(NH2)Cl (0.95) > CpCr(NO)(CH3)2 (−2.37) > CpCr(NO)(NH2)CH3 (−9.55) > CpMo(NO)Cl2 (−17.62). The amide π-donation increases the HOMO−LUMO energy splitting, thus favoring the diamagnetic configuration. The alkyl ligand reduces the electron−electron repulsion through orbital expansion, thereby lowering the relative energy of the singlet state. Extended Hückel molecular-orbital calculations were performed on the DFT-optimized structures to help rationalize the metal−ligand bonding interactions, and interelectron repulsions were quantified by evaluation of the Coulomb (J) and exchange (K) integrals based on the B3LYP-optimized triplet spin-state geometries.

Published
1998
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7. Cyclopentadienyl Chromium β-Diketiminate Complexes: Initiators, Ligand Steric Effects, and Deactivation Processes in the Controlled Radical Polymerization of Vinyl Acetate

Author

K. Cory MacLeod, Rinaldo Poli, Kevin M. Smith, Ulrich Baisch, Brian O. Patrick, Yohan Champouret, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry [Okanagan] (UBC Chemistry), University of British Columbia (UBC), Department of Chemistry [Vancouver] (UBC Chemistry), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Steric effects, Radical polymerization, chemistry.chemical_element, 010402 general chemistry, Ligands, 01 natural sciences, Polymerization, Inorganic Chemistry, chemistry.chemical_compound, Chromium, Cyclopentadienyl complex, Polymer chemistry, Organic compounds, Vinyl acetate, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, 010405 organic chemistry, Ligand, Organic Chemistry, Bond cleavage, 0104 chemical sciences, β diketiminate, [CHIM.POLY]Chemical Sciences/Polymers, chemistry, Vinyl
Abstract

International audience; The new compounds CpCr(nacnacAr,Ar′) with nacnacAr,Ar′ = Ar−N---C(Me)---CHC(Me)---N−Ar′ (Ar = Ar′ = C6H2Me3-2,4,6 or mes, 2; C6H3Et2-2,6 or dep, 3; Ar = C6H3Me2-2,6 or xyl and Ar′ = C6H3iPr2-2,6 or dipp, 4) have been synthesized and used in polymerization experiments in addition to the previously known analogues with Ar = Ar′ = xyl, 1, or dipp, 5. The compounds were used as moderators for the polymerization of vinyl acetate (VAc) initiated by V-70, according to an OMRP mechanism. The alkylchromium(III) thermal initiator CpCr(nacnacxyl,xyl)(CH2CMe3) (8) was synthesized from CpCr(nacnacxyl,xyl)(OTs) (7) and Mg(CH2CMe3)2(dioxane), while 7 was obtained from CpCr(nacnacxyl,xyl)Cl (6) and AgOTs. The polymerizations carried out with (1−5)/V-70/VAc at elevated temperatures yielded rapid deactivation, suggestive of irreversible radical trapping. On the other hand, room-temperature polymerizations carried out with 6/VAc proceeded, albeit slowly, to greater conversions. A labilizing effect of the Ar/Ar′ steric bulk is suggested by QM/MM calculations of CrIII−C BDE for models of the OMRP dormant species with 1, 5, and the parent system where Ar = Ar′ = Ph. Thermal deactivation of the nacnacxyl,xyl system has been evidenced, with formation of the acetate complex CpCr(nacnacxyl,xyl)(OAc), 9, as confirmed by an UV−vis study and by independent synthesis. This product is proposed to form by β-acetate transfer from the growing radical chain, triggered by a head−head monomer insertion. Compounds 2, 3, 6, 7, 8, and 9 have been structurally characterized by X-ray diffraction methods.

Published
2010
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8. A Computational Study of Two-State Conformational Changes in 16-Electron [CpW(NO)(L)] Complexes (L=PH3, CO, CH2, HCCH, H2CCH2)

Author

Peter Legzdins, Rinaldo Poli, Kevin M. Smith, Laboratoire de Synthèse et Electrosynthèse Organométalliques (LSEO), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB), Department of Chemistry [Vancouver] (UBC Chemistry), and University of British Columbia (UBC)

Subjects
Spin states, Chemistry, Ligand, Organic Chemistry, General Chemistry, State (functional analysis), Electron, Spin crossover, Catalysis, Tungsten, Ligand effects, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Crystallography, Density functional calculations, Hypersurface, Computational chemistry, Pi interactions, Pi interaction, Condensed Matter::Strongly Correlated Electrons, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Singlet state
Abstract

International audience; High-spin and low-spin [CpW(NO) (L)] complexes are calculated to be remarkably close in energy. Several critical conformational changes in the singlet compounds are predicted to proceed more readily by spin crossover to the triplet hypersurface. The relationships between spin state, π bonding, ligand orientation, and geometry at W are explored.

Published
1999
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9. Metal-based chirality and spin state change in 16-electron CpML2 systems: a computational study of CpW(NO)(PH3)

Author

Kevin M. Smith, Rinaldo Poli, Peter Legzdins, Laboratoire de Synthèse et Electrosynthèse Organométalliques (LSEO), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB), Department of Chemistry [Vancouver] (UBC Chemistry), and University of British Columbia (UBC)

Subjects
Spin states, 010405 organic chemistry, Chemistry, Metals and Alloys, General Chemistry, Electron, 010402 general chemistry, 01 natural sciences, Molecular physics, Catalysis, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Metal, Planar, Computational chemistry, visual_art, Materials Chemistry, Ceramics and Composites, visual_art.visual_art_medium, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Density functional theory, Ground state
Abstract

International audience; Density functional theory calculations indicate that CpW(NO)(PH3) possesses a planar triplet ground state, a result with significant implications for the inversion of configuration of 16e, d6 CpML2 species.

Published
1998
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