Theoretical study of neutral and charged Sc n≤2–(benzene) m≤3 clusters

Maynez‐Rojas, Miguel Ángel; Castro, Miguel

doi:10.1007/s11051-012-1367-6

Cited by 8 publications

(6 citation statements)

References 46 publications

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“…As shown in Table 1, the M−phenyl distances in the half-sandwich conformers are somewhat shorter than those in the clamshell ones, but very close to that in the M−benzene complex. 42 We notice that the geometry of BP is almost unchanged in the half-sandwich conformers.…”

Section: Resultsmentioning

confidence: 88%

Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes

et al. 2022

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A series of theoretical methods, including density functional theory, multiconfiguration molecular orbital theory, and ab initio valence bond theory, are devoted to understanding the metal–ligand bonds in M–BP (BP = biphenyl; M = Sc, Y, or La) complexes. Different from most transition metal–BP complexes, the most stable metal–biphenyl conformers are not half-sandwich but clamshell. Energy decomposition analysis results reveal that the M–BP bonds in the clamshell conformers possess extra-large orbital relaxation. According to the wave function analysis, 2-fold donations and 2-fold back-donations exist in the clamshell M–BP bonds. The back-donations from M to BP are quite strong, while donations from BP to M are quite weak. Our work improves our understanding of the metal–ligand bonds, which can be considered as the “reversed” Dewar–Chatt–Duncanson model.

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Section: Resultsmentioning

confidence: 88%

Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes

et al. 2022

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“…17 Very recently, the electronic structures of different-sized Sc m Bz n sandwiches were investigated using DFT method. [18][19][20] In the present paper, the magnetic and transport properties of Ti n Bz n+1 (n = 1-3) sandwiches are discussed. The reasons for studying Ti n Bz n+1 are based on the following considerations.…”

Section: Introductionmentioning

confidence: 98%

“…[1][2][3][4][5] Among such novel organic systems, multidecker sandwich clusters comprised of suitable transition metal (TM) atoms and the organic molecule benzene (Bz) have been widely investigated both experimentally and theoretically. [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] Experimentally, different-sized TM m Bz n (m and n are integers) complexes were produced for all of the 3d TM atoms in the gas phase by using the laser vaporization method, and these species were characterized by mass spectrometry and photoionization spectroscopy. 6 The experimental results show that, depending on the TM atom, there are two types of structures for TM m Bz n : multidecker sandwich structures, and rice-ball structures.…”

Section: Introductionmentioning

confidence: 99%

Size-dependent magnetic order and giant magnetoresistance in organic titanium–benzene multidecker cluster

Yang

Zhang

Liu

et al. 2014

Phys. Chem. Chem. Phys.

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Using density functional theory and non-equilibrium Green's function method, we investigated the magnetic and transport properties of small organic titanium-benzene sandwich clusters TinBzn+1 (n = 1-3). The results show that TiBz2 is nonmagnetic while Ti2Bz3 and Ti3Bz4 are ferromagnetic, and our prediction is in agreement with experimental observation. The double exchange mechanism plays a key role in the ferromagnetism of larger clusters. With Ni as the two electrodes, significant spin-filter efficiency (SFE) and giant magnetoresistance (GMR) were found in the TinBzn+1 molecular junction. These transport properties could be controlled by cluster size, bias voltage or gate voltage. Specially, a sign-reversible GMR effect was observed in the Ti2Bz3 molecular junction. Finally, the microscopic mechanisms of SFE and GMR were suggested.

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“…Transition-metal complexes with benzene or its derivatives are true classics among organometallic compounds, and many of benzene-containing metal complexes have been identified as crucial intermediates in homogeneous catalysis of organic reactions. , Metal–benzene complexes have thus attracted considerable interest in gas-phase chemistry and spectroscopy. Some of these studies include laser photodissociation, − photoionization, − photoelectron detachment, ,− photoelectron–photoion coincidence, collision-induced dissociation, − ion mobility, magnetic , and dipole moments, and reactivity measurements. , A large number of computational studies have also been reported on structures and energetics of metal–benzene systems. − …”

Section: Introductionmentioning

confidence: 99%

Low-Energy Photoelectron Imaging Spectroscopy of La_n(benzene) (n = 1 and 2)

2017

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La(benzene) (n = 1 and 2) are formed in a pulsed laser-ablation molecular beam source and characterized by low-energy photoelectron imaging spectroscopy. The photoelectron spectrum of La(benzene) displays a strong origin band, a short metal-ligand stretching progression, and a weak ring deformation band. Four isomers are considered for La(benzene), and the preferred structure is an inverse sandwich with two La atoms residing on the opposite sides of the benzene ring. The ground electronic state of the inverse sandwich is A (D) with (5d + π*)6s electron configuration. Ionization removes a La-based 6s electron and yields a A ion. The spectrum of La(benzene) is similar to the zero-electron kinetic energy spectrum reported previously by our group, although the spectral line width is somewhat broader. The measurement of the photoelectron angular distribution of La(benzene) confirms that the ejected electron has largely a p wave character. The metal-ligand bonding of La(benzene) is considerably stronger than that of La(benzene) due to the threefold binding of each La atom in the dilanthanum species and the twofold binding in the monolanthanum complex.

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Theoretical study of neutral and charged Sc n≤2–(benzene) m≤3 clusters

Cited by 8 publications

References 46 publications

Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes

Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes

Size-dependent magnetic order and giant magnetoresistance in organic titanium–benzene multidecker cluster

Low-Energy Photoelectron Imaging Spectroscopy of La_n(benzene) (n = 1 and 2)

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Theoretical study of neutral and charged Sc n≤2–(benzene) m≤3 clusters

Cited by 8 publications

References 46 publications

Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes

Metal–Ligand Bonds in Rare Earth Metal–Biphenyl Complexes

Size-dependent magnetic order and giant magnetoresistance in organic titanium–benzene multidecker cluster

Low-Energy Photoelectron Imaging Spectroscopy of Lan(benzene) (n = 1 and 2)

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Low-Energy Photoelectron Imaging Spectroscopy of La_n(benzene) (n = 1 and 2)