Electronic Transition of Palladium Monoboride

Ng, Y. W.; Pang, H. F.; Qian, Yue; Cheung, Any

doi:10.1021/jp309093f

Cited by 9 publications

(5 citation statements)

References 23 publications

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“…Term and configuration from ref . k BDE from ref . Term and configuration from ref . l BDE, term, and configuration from ref . m BDE, term, and configuration from ref . n BDE, term, and configuration from ref . o BDE from ref . Term and configuration from ref . p BDE from ref .…”

Section: Discussionmentioning

confidence: 99%

Chemical Bonding and Electronic Structure of the Early Transition Metal Borides: ScB, TiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB

et al. 2021

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The predissociation thresholds of the early transition metal boride diatomics (MB, M = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta, W) have been measured using resonant two-photon ionization (R2PI) spectroscopy, allowing for a precise assignment of the bond dissociation energy (BDE). No previous experimental measurements of the BDE exist in the literature for these species. Owing to the high density of electronic states arising from the ground and low-lying separated atom limits in these open d-subshell species, a congested spectrum of vibronic transitions is observed as the energy of the ground separated atom limit is approached. Nonadiabatic and spin−orbit interactions among these states, however, provide a pathway for rapid predissociation as soon as the ground separated atom limit is reached, leading to a sharp decrease in signal to background levels when this limit is reached. Accordingly, the BDEs of the early transition metal borides have been assigned as D 0 (ScB) 1.72(6) eV, D 0 (TiB) 1.956( 16) eV, D 0 (VB) 2.150( 16) eV, D 0 (YB) 2.057(3) eV, D 0 (ZrB) 2.573(5) eV, D 0 (NbB) 2.989(12) eV, D 0 (LaB) 2.086(18) eV, D 0 (HfB) 2.593(3) eV, D 0 (TaB) 2.700(3) eV, and D 0 (WB) 2.730(4) eV. Additional insight into the chemical bonding and electronic structures of these species has been achieved by quantum chemical calculations.

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Section: Discussionmentioning

confidence: 99%

Chemical Bonding and Electronic Structure of the Early Transition Metal Borides: ScB, TiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB

et al. 2021

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“…Although Ni 2 and Cu 2 have virtually identical bond energies, the bond length of Ni 2 is somewhat shorter than that of Cu 2 . It has been suggested by Morse 47 that this may be due to contributions of ionic states such as d8 A d 10 B σ 2 g (Ni + Ni − ) and d 10 A d 8 B σ 2 g (Ni − Ni + ) to the ground state wavefunction. No analogous states are possible in Cu 2 .…”

mentioning

confidence: 99%

Electronic transitions of palladium dimer

Qian

Chen

et al. 2013

The Journal of Chemical Physics

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The laser induced fluorescence spectrum of palladium dimer (Pd2) in the visible region between 480 and 700 nm has been observed and analyzed. The gas-phase Pd2 molecule was produced by laser ablation of palladium metal rod. Eleven vibrational bands were observed and assigned to the [17.1](3)Πg-X(3)Σu(+) transition system. The bond length (ro) and vibrational frequency (ΔG1∕2) of the ground X(3)Σu(+) state were determined to be 2.47(4) Å and 211.4(5) cm(-1), respectively. A molecular orbital energy level diagram was used to understand the observed ground and excited electronic states. This is the first gas-phase experimental investigation of the electronic transitions of Pd2.

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“…In 2009, a DFT study [34] predicted a doublet (S = 1 2 ) ground state with a bond distance of 1.856 Å and a binding energy of 3.33 eV. The most recent study on PdB was published in 2012 by Ng et al [44], marking its first electronic spectroscopic investigation using laser-induced fluorescence spectroscopy in the visible region between 465 and 520 nm. An X 2 Σ + ground state was revealed, with r 0 = 1.7278 Å.…”

Section: Rhbmentioning

confidence: 99%

Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB

Demetriou,

Tzeliou,

Androutsopoulos

et al. 2023

Molecules

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Boron presents an important role in chemistry, biology, and materials science. Diatomic transition-metal borides (MBs) are the building blocks of many complexes and materials, and they present unique electronic structures with interesting and peculiar properties and a variety of bonding schemes which are analyzed here. In the first part of this paper, we present a review on the available experimental and theoretical studies on the first-row-transition-metal borides, i.e., ScB, TiB, VB, CrB, MnB, FeB, CoB, NiB, CuB, and ZnB; the second-row-transition-metal borides, i.e., YB, ZrB, NbB, MoB, TcB, RuB, RhB, PdB, AgB, and CdB; and the third-row-transition-metal borides, i.e., LaB, HfB, TaB, WB, ReB, OsB, IrB, PtB, AuB, and HgB. Consequently, in the second part, the second- and third-row MBs are studied via DFT calculations using the B3LYP, TPSSh, and MN15 functionals and, in some cases, via multi-reference methods, MRCISD+Q, in conjunction with the aug-cc-pVQZ-PPM/aug-cc-pVQZB basis sets. Specifically, bond distances, dissociation energies, frequencies, dipole moments, and natural NPA charges are reported. Comparisons between MB molecules along the three rows are presented, and their differences and similarities are analyzed. The bonding of the diatomic borides is also described; it is found that, apart from RhB(X1Σ+), which was just recently found to form quadruple bonds, RuB(X2Δ) and TcB(X3Σ−) also form quadruple σ2σ2π2π2 bonds in their X states. Moreover, to fill the gap existing in the current literature, here, we calculate the TcB molecule.

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Electronic Transition of Palladium Monoboride

Cited by 9 publications

References 23 publications

Chemical Bonding and Electronic Structure of the Early Transition Metal Borides: ScB, TiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB

Chemical Bonding and Electronic Structure of the Early Transition Metal Borides: ScB, TiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB

Electronic transitions of palladium dimer

Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB

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