The Experts below are selected from a list of 48 Experts worldwide ranked by ideXlab platform

Jean-claude Guillemin - One of the best experts on this subject based on the ideXlab platform.

  • Synthesis, High-Resolution Millimeter-Wave Spectroscopy, and Ab Initio Calculations of Ethylmercury Hydride
    2012
    Co-Authors: Manuel Goubet, Roman A. Motiyenko, Laurent Margulès, Jean-claude Guillemin
    Abstract:

    The millimeter-wave rotational spectrum of an Organomercury Compound, ethylmercury hydride, has been recorded and assigned for the first time. The spectroscopic study is complemented by quantum chemical calculations taking into account relativistic effects on the mercury atom. The very good agreement between theoretical and experimental molecular parameters validates the chosen ab initio method, in particular its capability to predict accurate quartic centrifugal distortion constants related to this type of Compound. Estimations of the nuclear quadrupole coupling constants have less predictive power than those of the structural parameters, but are good enough to satisfy the spectroscopic needs. In addition, the orientation of the axis of the H–Hg–C bonds deduced from the experimental nuclear quadrupole coupling constants compares well with the corresponding ab initio value. From the good agreement between experimental and theoretical results, together with the observation of the six most abundant isotopes of mercury, ethylmercury hydride is unambiguously identified as the product of the chemical reaction described here, and its calculated equilibrium geometry is confirmed

Guillemin Jean-claude - One of the best experts on this subject based on the ideXlab platform.

  • Synthesis, high-resolution millimeter-wave spectroscopy, and ab initio calculations of ethylmercury hydride.
    'American Chemical Society (ACS)', 2012
    Co-Authors: Goubet Manuel, Motiyenko, Roman A., Margulès Laurent, Guillemin Jean-claude
    Abstract:

    International audienceThe millimeter-wave rotational spectrum of an Organomercury Compound, ethylmercury hydride, has been recorded and assigned for the first time. The spectroscopic study is complemented by quantum chemical calculations taking into account relativistic effects on the mercury atom. The very good agreement between theoretical and experimental molecular parameters validates the chosen ab initio method, in particular its capability to predict accurate quartic centrifugal distortion constants related to this type of Compound. Estimations of the nuclear quadrupole coupling constants have less predictive power than those of the structural parameters, but are good enough to satisfy the spectroscopic needs. In addition, the orientation of the axis of the H-Hg-C bonds deduced from the experimental nuclear quadrupole coupling constants compares well with the corresponding ab initio value. From the good agreement between experimental and theoretical results, together with the observation of the six most abundant isotopes of mercury, ethylmercury hydride is unambiguously identified as the product of the chemical reaction described here, and its calculated equilibrium geometry is confirmed

Motiyenko, Roman A. - One of the best experts on this subject based on the ideXlab platform.

  • Synthesis, high-resolution millimeter-wave spectroscopy, and ab initio calculations of ethylmercury hydride.
    'American Chemical Society (ACS)', 2012
    Co-Authors: Goubet Manuel, Motiyenko, Roman A., Margulès Laurent, Guillemin Jean-claude
    Abstract:

    International audienceThe millimeter-wave rotational spectrum of an Organomercury Compound, ethylmercury hydride, has been recorded and assigned for the first time. The spectroscopic study is complemented by quantum chemical calculations taking into account relativistic effects on the mercury atom. The very good agreement between theoretical and experimental molecular parameters validates the chosen ab initio method, in particular its capability to predict accurate quartic centrifugal distortion constants related to this type of Compound. Estimations of the nuclear quadrupole coupling constants have less predictive power than those of the structural parameters, but are good enough to satisfy the spectroscopic needs. In addition, the orientation of the axis of the H-Hg-C bonds deduced from the experimental nuclear quadrupole coupling constants compares well with the corresponding ab initio value. From the good agreement between experimental and theoretical results, together with the observation of the six most abundant isotopes of mercury, ethylmercury hydride is unambiguously identified as the product of the chemical reaction described here, and its calculated equilibrium geometry is confirmed

  • MILLIMETER-WAVE SPECTROSCOPY OF ETHYLMERCURY HYDRIDE
    'The Ohio State University Libraries', 2012
    Co-Authors: Goubet M., Motiyenko, Roman A., Margules L., Guillemin J.-c.
    Abstract:

    Author Institution: Laboratoire PhLAM, UMR 8523 CNRS - Universite Lille 1, 59655 Villeneuve d'Ascq Cedex, France; Sciences Chimiques de Rennes, UMR 6226 CNRS - ENSCR, 35708 Rennes Cedex 7, FranceThe first millimeter-wave rotational spectrum of an Organomercury Compound, ethylmercury hydride (CH$_3$CH$_2$HgH), has been recorded using the Lille fast-scan spectrometer~{\bf 3} (2012) 78.} in the frequency range 120 -- 180 GHz. The spectroscopic study is complemented by quantum chemical calculations taking into account relativistic effects on the mercury atom. The very good agreement between theoretical and experimental molecular parameters validates the chosen ab initio method, in particular its capability to predict the accurate values of the quartic centrifugal distortion constants related to this type of Compound. Estimations of the nuclear quadrupole coupling constants are not as predictive as the structural parameters but good enough to satisfy the spectroscopic needs. In addition, the orientation of the H--Hg--C bonds axis deduced from the experimental nuclear quadrupole coupling constants compares well with the corresponding ab initio value. From the good agreement between experimental and theoretical results, together with the observation of the six most abundant isotopes of mercury, ethylmercury hydride is unambiguously identified and its calculated equilibrium geometry is confirmed

S. Gladiali - One of the best experts on this subject based on the ideXlab platform.

  • The first pincer-aryl [M-(NCN)] complexes {M= Pd(II); Pt(II)} with chiral pyridine donors: Synthesis and catalytic activity in C-C bond formation
    'Elsevier BV', 2006
    Co-Authors: B. Soro, S. Stoccoro, G. Minghetti, A. Zucca, M.a. Cinellu, M. Manassero, S. Gladiali
    Abstract:

    The first chiral bis(pyridine) N-C(H)-N pincer ligand, (5S,7S)-1,3-bis(6,6-dimethyl-5,6,7,8-tetrahydro-5,7-methanquinolin-2-yl) benzene (HL) has been synthesized and characterized by a thorough H-1 NMR analysis. Reaction of HL with K-2[PtCl4] in acetic acid gives [Pt(L)CI] (1), where L acts as a tridentate N-C-N pincer ligand. The analogous palladium(II) derivatives [Pd(L)Cl] (2), and [Pd(L)(OAc)] (3), were first prepared through a transmetalation reaction between Pd(OAC)(2) and the Organomercury Compound [Hg(L)CI] (4). The structures of Compounds I (PT) and 2 (Pd), as determined by X-ray diffraction, are reported and compared. Compound 2 can also be obtained from Na-2[PdCl4] and HL in refluxing acetic acid, i.e., under the same conditions used for Compound 1. Apparently, this is the first palladium pincer derivative of a 1, 3-bis(pyridyl) benzene ligand synthesized by direct C-H activation. The neutral complexes 1-3 are catalysts of modest activity, but devoid of enantioselectivity in the Heck reaction between iodobenzene and methyl acrylate and in the aldol condensation of benzaldehyde with methyl isocyanoacetate

Gladiali, Serafino Gabriele - One of the best experts on this subject based on the ideXlab platform.

  • The First pincer-aryl [M–(NCN)] complexes {M = Pd(II); Pt(II)} with chiral pyridine donors: synthesis and catalytic activity in C–C bond formation
    'Elsevier BV', 2006
    Co-Authors: Soro Barbara, Stoccoro Sergio, Minghetti Giovanni, Zucca Antonio, Cinellu, Maria Agostina, Manassero Mario, Gladiali, Serafino Gabriele
    Abstract:

    The first chiral bis(pyridine) N–C(H)–N pincer ligand, (5S,7S)-1,3-bis(6,6-dimethyl-5,6,7,8-tetrahydro-5,7-methanquinolin-2-yl)benzene (HL) has been synthesized and characterized by a thorough 1H NMR analysis. Reaction of HL with K2[PtCl4] in acetic acid gives [Pt(L)Cl] (1), where L acts as a tridentate N–C–N pincer ligand. The analogous palladium(II) derivatives [Pd(L)Cl] (2), and [Pd(L)(OAc)] (3), were first prepared through a transmetalation reaction between Pd(OAc)2 and the Organomercury Compound [Hg(L)Cl] (4). The structures of Compounds 1 (Pt) and 2 (Pd), as determined by X-ray diffraction, are reported and compared. Compound 2 can also be obtained from Na2[PdCl4] and HL in refluxing acetic acid, i.e., under the same conditions used for Compound 1. Apparently, this is the first palladium pincer derivative of a 1,3-bis(pyridyl)benzene ligand synthesized by direct C–H activation. The neutral complexes 1–3 are catalysts of modest activity, but devoid of enantioselectivity in the Heck reaction between iodobenzene and methyl acrylate and in the aldol condensation of benzaldehyde with methyl isocyanoacetate