Metal triangles versus metal chains and terminal versus bridging hydrogen atoms in trinuclear osmium carbonyl hydride chemistry

Xiang, Mei; Li, Nan; King, R. Bruce; Schaefer, Henry F.

doi:10.1039/c3nj01479g

Cited by 4 publications

(1 citation statement)

References 28 publications

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“…Both LANL2DZ and SDD are the commonly used basis sets [ 31 , 32 , 33 ]. The SDD basis set combines DZ with the Stuttgart-Dresden ECP basis set, which can reduce the cost caused by the large number of electrons of the third row transition metals [ 34 ]. Sieffert and Bühl used SDD basis sets on Ru with the small-core Stuttgart-Dresden relativistic effective core potential [ 35 ].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Shi

et al. 2016

IJMS

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The B3LYP/6-311+G(d)-SDD method, which considers the relativistic effect of bromine, was adopted for the calculations of the selected polybrominated diphenyl ethers (PBDEs) in the present study, in which the B3LYP/6-311+G(d) method was also applied. The calculated values and experimental data for structural parameters of the selected PBDEs were compared to find the suitable theoretical methods for their structural optimization. The results show that the B3LYP/6-311+G(d) method can give the better results (with the root mean square errors (RMSEs) of 0.0268 for the C–Br bond and 0.0161 for the C–O bond) than the B3LYP/6-311+G(d)-SDD method. Then, the B3LYP/6-311+G(d) method was applied to predict the structures for the other selected PBDEs (both neutral and anionic species). The lowest unoccupied molecular orbital (LUMO) and the electron affinity are of a close relationship. The electron affinities (vertical electron affinity and adiabatic electron affinity) were discussed to study their electron capture abilities. To better estimate the conversion of configuration for PBDEs, the configuration transition states for BDE-5, BDE-22 and BDE-47 were calculated at the B3LYP/ 6-311+G(d) level in both gas phase and solution. The possible debromination pathway for BDE-22 were also studied, which have bromine substituents on two phenyl rings and the bromine on meta-position prefers to depart from the phenyl ring. The reaction profile of the electron-induced reductive debromination for BDE-22 were also shown in order to study its degradation mechanism.

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Section: Introductionmentioning

confidence: 99%

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Shi

et al. 2016

IJMS

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Copper-incorporated mono- and di-TeRu₅metal carbonyl complexes: syntheses, structures, and an unusual skeletal arrangement

et al. 2015

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Two sandwich-type Cu3Cl- or Cu2{Te2Ru4(CO)10}-bridging di-TeRu5 clusters, [{TeRu5(CO)14}2Cu3Cl](2-) () and [{TeRu5(CO)14}2Cu2{Te2Ru4(CO)10}](4-) (), were obtained from the reaction of [TeRu5(CO)14](2-) with 1 equiv. of [Cu(MeCN)4][BF4] in CH2Cl2 or THF at 0 °C, respectively, depending on the solvents. The chloride-abstracted was structurally characterized to have two TeRu5 cores that were linked by a Cu3Cl moiety with two Cu-Cu bonds. If the reaction was carried out in a molar ratio of 1 : 2 at 0 or 30 °C in CH2Cl2, the structural isomers [TeRu5(μ-CO)2(CO)12(CuMeCN)2] () and [TeRu5(μ-CO)3(CO)11Cu2(MeCN)2] () were produced, respectively, as the major product. Cluster displayed a TeRu5 core with two adjacent Ru3 triangles each capped by a μ3-Cu(MeCN) fragment, while contained a TeRu5 core with one triangle Ru3 plane capped by a Cu2(MeCN)2 fragment with two Cu atoms covalently bonded. Upon heating, the isomerization of into proceeded to undergo an unusual skeletal arrangement of Cu(MeCN) and migration of CO, with the TeRu5 core remaining intact. An electrochemical study revealed that and each exhibited only one oxidation while cluster had two consecutive oxidations, suggesting significant electronic communication between the two TeRu5 metal cores in via the Cu3 moiety. This work describes the facile synthesis of a series of semiconducting Cux-bridging Te-Ru carbonyl clusters, in which the incorporation of the Cux fragments has significantly influenced their resulting structures, rearrangements, and electronic properties, which was further elucidated by DFT calculations.

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Protein Interaction and Molecular Docking Analysis by Schiff Base Derived from 2,4-Dinitro Phenyl Hydrazine

Rana,

Mohanty,

Dash

et al. 2024

J. Mol. Eng. Mater.

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A novel and cost-effective 2,4-dinitrophenyl hydrazine derived from Schiff base 1-benzylidine-2-(2,4-dinitrophenyl) hydrazine ( L) was designed and characterized using various spectroscopic techniques. The interaction between L and bovine serum albumin (BSA) has been carried out using UV–Vis and fluorescence spectroscopy, DSC, SEM, and molecular docking methods. The phosphate buffer ([Formula: see text]) solution of BSA showed fluorescence emission maxima at 342[Formula: see text]nm. Upon addition of L to the BSA solution, it quenched the fluorescence emission at 342[Formula: see text]nm. The quenching of the fluorescence emission is due to the formation of a complex between L and BSA. The binding constant was calculated from the fluorescence titrations and found to be [Formula: see text][Formula: see text]M[Formula: see text]. Further, molecular docking analysis was carried out to establish the binding between L and BSA.

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Metal triangles versus metal chains and terminal versus bridging hydrogen atoms in trinuclear osmium carbonyl hydride chemistry

Abstract: Density functional theory studies on the H2Os3(CO)n systems (n = 12, 11, 10, 9, 8) predict the experimentally observed species for n = 12, 11, and 10 with two terminal, one terminal and one bridging, and two bridging hydrogen atoms, respectively.

Cited by 4 publications

References 28 publications

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Copper-incorporated mono- and di-TeRu₅metal carbonyl complexes: syntheses, structures, and an unusual skeletal arrangement

Protein Interaction and Molecular Docking Analysis by Schiff Base Derived from 2,4-Dinitro Phenyl Hydrazine

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Metal triangles versus metal chains and terminal versus bridging hydrogen atoms in trinuclear osmium carbonyl hydride chemistry

Abstract: Density functional theory studies on the H2Os3(CO)n systems (n = 12, 11, 10, 9, 8) predict the experimentally observed species for n = 12, 11, and 10 with two terminal, one terminal and one bridging, and two bridging hydrogen atoms, respectively.

Cited by 4 publications

References 28 publications

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Theoretical Studies on Structures, Properties and Dominant Debromination Pathways for Selected Polybrominated Diphenyl Ethers

Copper-incorporated mono- and di-TeRu5metal carbonyl complexes: syntheses, structures, and an unusual skeletal arrangement

Protein Interaction and Molecular Docking Analysis by Schiff Base Derived from 2,4-Dinitro Phenyl Hydrazine

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Copper-incorporated mono- and di-TeRu₅metal carbonyl complexes: syntheses, structures, and an unusual skeletal arrangement