Electronic transitions of iridium monoboride

Pang, H. F.; Ng, Y. W.; Xia, Y.; Cheung, Any

doi:10.1016/j.cplett.2010.11.084

Cited by 8 publications

(3 citation statements)

References 15 publications

(11 reference statements)

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“…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 . Term and configuration from ref . q 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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“…In 2010, using the B3LYP/LANL2DZ methodology, it was also found that the most stable state for IrB is X 3 ∆ raised from a π 4 δ 3 5σ 2 6σ 1 electronic configuration, with r e = 1.806 Å, µ = 1.72 D, EA = 5.06 eV, IP = 4.66 eV, and D e = 4.86 eV [48]. In 2011, Pang et al investigated the electronic transition spectrum of IrB in the spectral region between 400 and 545 nm using LIF spectroscopy [54]. Its ground state was also identified to be X 3 ∆ 3 with an electronic configuration of 1σ 2 2σ 2 π 4 δ 3 3σ 1 .…”

Section: Hfbmentioning

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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“…As to the 4d transition metal borides diatoms, our group have published results on RhB [12,13] and MoB [5]. As far as we known, among the possible 5d transition metal borides, only IrB [14] was characterized by means of electronic transition spectrum and rotationally resolved vibrational bands. Therefore, based on lack of information and on the relevance of transition metal borides we decided to investigate the spectroscopic and chemical bonding properties of ReB employing the CASPT2//CASSCF protocol (second-order perturbation theory based on a complete active space self-consistent field wavefunction) [15][16][17][18], as done in other studies on transition metal diatomic species [19][20][21][22][23][24][25][26]5] carried out in our group related to the 3d, 4d, and 5d transition metals, as well as for the Ce 2 [27] lanthanide diatom.…”

Section: Introductionmentioning

confidence: 99%

The low-lying electronic states of ReB

2014

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The ground and low-lying electronic states of ReB were studied at the CASPT2//CASSCF level (multiconfigurational second-order perturbation theory) and quadruple-ζ ANO-RCC basis sets. Spectroscopic constants, potential energy curves, wavefunctions, and Mulliken population analysis are given. The ground state of ReB is of X(5)Σ(+) symmetry (R e = 1.817 Å, ω e = .909 cm(-1), and μ = 2.87 D), giving rise to a Ω = 0(+) ground state after including spin-orbit coupling.

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Electronic transitions of iridium monoboride

Cited by 8 publications

References 15 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 Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB

The low-lying electronic states of ReB

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