Geometric and Electronic Structures of Os3(CO)9(μ3-η2,η2,η2-C60), Os3(CO)8(P(CH3)3)(μ3-η2,η2,η2-C60), and Their Anions (Q= −1 to −4): Reduction-Induced Conversion of π to σ C60−Metal Complexes

Kyoung Hoon Kim; Jaehoon Jung; Young-Kyu Han

doi:10.1021/om049887o

Geometric and Electronic Structures of Os3(CO)9(μ3-η2,η2,η2-C60), Os3(CO)8(P(CH3)3)(μ3-η2,η2,η2-C60), and Their Anions (Q= −1 to −4): Reduction-Induced Conversion of π to σ C60−Metal Complexes

Organometallics ◽

10.1021/om049887o ◽

2004 ◽

Vol 23 (16) ◽

pp. 3865-3869 ◽

Cited By ~ 10

Author(s):

Kyoung Hoon Kim ◽

Jaehoon Jung ◽

Young-Kyu Han

Keyword(s):

Metal Complexes ◽

Electronic Structures

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Paramagnetic NMR Spectroscopy as a Tool for Studying the Electronic Structures of Lanthanide and Transition Metal Complexes

INEOS OPEN ◽

10.32931/io1922r ◽

2020 ◽

Vol 2 (5) ◽

pp. 153-162

Author(s):

A. A. Pavlov ◽

Keyword(s):

Nmr Spectroscopy ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electronic Structures ◽

Paramagnetic Nmr

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Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c07402 ◽

2021 ◽

Vol 125 (3) ◽

pp. 721-730

Author(s):

Song Xu ◽

Mengyang Li ◽

Gerui Pei ◽

Pei Zhao ◽

Xintian Zhao ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electronic Structures ◽

Electron Transition ◽

Molecular Wires ◽

One Dimensional ◽

Bonding Properties

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Transition metal complexes of a tridentate biquinone ligand: electronic structures, charge distributions and magnetic properties

Inorganica Chimica Acta ◽

10.1016/0020-1693(94)04245-q ◽

1995 ◽

Vol 229 (1-2) ◽

pp. 195-202 ◽

Cited By ~ 10

Author(s):

Tong Ren

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electronic Structures ◽

Charge Distributions

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ChemInform Abstract: SEMIEMPIRICAL MOLECULAR ORBITAL CONSIDERATIONS OF THE ELECTRONIC STRUCTURES OF TRANSITION METAL COMPLEXES. II. ACETYLENE- AND AZO-NICKEL COMPLEXES

Chemischer Informationsdienst ◽

10.1002/chin.197648063 ◽

1976 ◽

Vol 7 (48) ◽

pp. no-no

Author(s):

K. TATSUMI ◽

T. FUENO ◽

A. NAKAMURA ◽

S. OTSUKA

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Molecular Orbital ◽

Transition Metal Complexes ◽

Electronic Structures ◽

Nickel Complexes ◽

Semiempirical Molecular Orbital

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Multiple Stability and Response based on Controlled Electronic Structures of Multinuclear Metal Complexes

Bulletin of Japan Society of Coordination Chemistry ◽

10.4019/bjscc.59.56 ◽

2012 ◽

Vol 59 (0) ◽

pp. 56-65

Author(s):

Masayuki Nihei

Keyword(s):

Metal Complexes ◽

Electronic Structures ◽

Multiple Stability

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Photodynamics and electronic structures of metal complexes

Coordination Chemistry Reviews ◽

10.1016/0010-8545(85)80041-2 ◽

1985 ◽

Vol 64 ◽

pp. 53-64 ◽

Cited By ~ 10

Author(s):

H. Kobayashi ◽

Y. Kaizu

Keyword(s):

Metal Complexes ◽

Electronic Structures

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Development of approximate spin projection method and its application for elucidation of electronic structures, molecular structures and physical properties of polynuclear metal complexes

Bulletin of Japan Society of Coordination Chemistry ◽

10.4019/bjscc.71.57 ◽

2018 ◽

Vol 71 (0) ◽

pp. 57-68

Author(s):

Yasutaka Kitagawa ◽

Toru Saito ◽

Kizashi Yamaguchi

Keyword(s):

Physical Properties ◽

Metal Complexes ◽

Projection Method ◽

Electronic Structures ◽

Molecular Structures ◽

Spin Projection ◽

Polynuclear Metal Complexes

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Molecular and Electronic Structures of Bis(pyridine-2,6-diimine)metal Complexes [ML2](PF6)n(n= 0, 1, 2, 3; M = Mn, Fe, Co, Ni, Cu, Zn)†

Inorganic Chemistry ◽

10.1021/ic000113j ◽

2000 ◽

Vol 39 (13) ◽

pp. 2936-2947 ◽

Cited By ~ 221

Author(s):

Bas de Bruin ◽

Eckhard Bill ◽

Eberhard Bothe ◽

Thomas Weyhermüller ◽

Karl Wieghardt

Keyword(s):

Metal Complexes ◽

Electronic Structures

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Closed-shell electronic structures for linear LnMXMLn dinuclear transition-metal complexes

Inorganic Chemistry ◽

10.1021/ic00020a009 ◽

1991 ◽

Vol 30 (20) ◽

pp. 3817-3822 ◽

Cited By ~ 8

Author(s):

Zhenyang. Lin ◽

Michael B. Hall

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electronic Structures ◽

Closed Shell

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DFT STUDIES ON ELECTRONIC STRUCTURES AND THIRD-ORDER NONLINEAR OPTICAL PROPERTIES OF A SERIES OF Pt–Pt BOND-CONTAINING METAL COMPLEXES

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633612500289 ◽

2012 ◽

Vol 11 (02) ◽

pp. 403-419 ◽

Cited By ~ 5

Author(s):

CHUN-GUANG LIU ◽

XIAO-HUI GUAN ◽

ZHONG-MIN SU

Keyword(s):

Metal Complexes ◽

Electronic Structures ◽

Density Functional ◽

Nonlinear Optical ◽

Thiophene Ring ◽

Basis Sets ◽

Third Order ◽

Strong Electron ◽

Nlo Response ◽

Ct Transitions

In this paper, electronic structures and third-order nonlinear optical (NLO) properties of a series of Pt–Pt bond-containing metal complexes have been calculated by using the density functional theory (DFT) combining with the sum-over-states (SOS) method. In order to check the reliability of this method, the electron correlations and basis sets have been compared. Our calculated results show that introduction of electron donor, thiophene ring and lengthing of organic conjugated ligand can enhance third-order NLO responses. The electronic structure analysis shows that the [Pt–Pt(H2P(CH2)PH2)2] fragment displays strong electron-withdrawing character in these systems. Meanwhile, the third-order NLO response of Pt–Pt bond also has been estimated by using TDDFT–SOS method. An enhancement of third-order NLO response has been observed because of the introduction of the Pt–Pt bond. This is mainly due to the intense and low-lying metal-to-ligand charge transfer (MLCT) and intraligand (IL) CT transitions.

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