Journal ArticleDOI
Molecular structures, bond energies, and bonding analysis of group 11 cyanides TM(CN) and isocyanides TM(NC) (TM = Cu, Ag, Au)
TLDR
In this article, quantum chemical calculations at the DFT (BP86/TZP) and ab initio (CCSD(T)/III+) levels of the title compounds were reported.Abstract:
We report on quantum chemical calculations at the DFT (BP86/TZP) and ab initio (CCSD(T)/III+) levels of the title compounds. The geometries, vibrational spectra, heats of formation, and homolytic a...read more
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Results on disordered materials from the GEneral Materials diffractometer, GEM, at ISIS
TL;DR: The GEneral Materials Diffractometer (GEM) at the ISIS Facility pulsed neutron source is the most advanced materials neutron diffractometer in the world as discussed by the authors, which is used for structural studies of disordered materials.
Journal ArticleDOI
Why do the heavy-atom analogues of acetylene E2H2 (E = Si-Pb) exhibit unusual structures?
TL;DR: DFT calculations at BP86/QZ4P have been carried out with the goal to explain the unusual equilibrium geometries of the heavier group 14 homologues where E = Si-Pb, which are explained with the interactions between the EH moieties in the (X( 2)Pi) electronic ground state which differ from C(2)H(2), which is bound through interactions between CH in the a(4)Sigma(-) excited state.
Journal ArticleDOI
Evidence of significant covalent bonding in Au(CN)(2)(
TL;DR: Density functional theory and high-level ab initio calculations were carried out to understand the photoelectron spectra and obtain insight into the nature of the chemical bonding in the M(CN)(2)(-) complexes, revealing the Au-C covalent bonding character.
Journal ArticleDOI
Copper-Catalyzed Radical 1,4-Difunctionalization of 1,3-Enynes with Alkyl Diacyl Peroxides and N-Fluorobenzenesulfonimide
Xiaotao Zhu,Weili Deng,Mong-Feng Chiou,Changqing Ye,Wujun Jian,Yuehua Zeng,Yihang Jiao,Liang Ge,Yajun Li,Xinhao Zhang,Hongli Bao +10 more
TL;DR: A versatile method for the generation of allenyl radicals and their previously unreported applications in the intermolecular 1, 4-carbocyanation and 1,4-sulfimidocyanations of 1,3-enynes is described and an isocyanocopper(II)/copper(I) catalytic cycle is proposed, which differs from the previously considered Cu(III) mechanism in cyanation reactions.
Journal ArticleDOI
Spontaneous assembly of organic thiocyanates on gold sufaces. Alternative precursors for gold thiolate assemblies.
TL;DR: Thiocyanates, easily synthesized stable thiol derivatives, can be directly assembled on gold surfaces with no auxiliary reagents required and leaves a similar gold thiolate structure as seen in typical thiol self-assembled monolayers.
References
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
TL;DR: Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, effective core potentials (ECP) have been derived to replace the innermost core electron for third row (K), fourth row (Rb-Ag), and fifth row (Cs-Au) atoms.
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.