Electronic transitions of platinum monoboride

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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“…Term and configuration from ref . p BDE from ref . Term and configuration from ref . q BDE from ref . Term and configuration 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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“…Via the B3LYP/LANL2DZ (B3LYP/SDD) levels of theory, the ground state was assigned to be X 2 Σ + , derived from a π 4 5σ 2 δ 4 6σ 1 electronic configuration, with r e = 1.809(1.815) Å and D e = 5.43(4.86) eV [48]. In 2012, Ng et al investigated the optical spectrum of PtB in the visible region between 455 and 520 nm using LIF spectroscopy [52]. The ground state of PtB was identified to be X 2 Σ + , determined using an electronic configuration of 1σ 2 2σ 2 1π 4 1δ 4 3σ 1 , with r e = 1.741 Å and ω e = 903.60 cm −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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“…It is instructive to compare the spectroscopic properties of the group VIIIA metal monoborides: PdB, NiB, 22 and PtB, 23 which are monoborides in the same group. In this connection, the analysis of the [19.7] 2 Σ + −X 2 Σ + transition of NiB, 22 and the [20.2]3/2−X 2 Σ + and [21.2]1/2−X 2 Σ + transitions of PtB 23 have recently been reported. All three molecules, NiB, PdB, and PtB, have the same ground configuration and term, σ 1 , X 2 Σ + .…”

Section: Electronic Configuration and Electronicmentioning

confidence: 99%

Electronic Transition of Palladium Monoboride

Pang

Qian

et al. 2012

J. Phys. Chem. A

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The laser-induced fluorescence spectrum of palladium monoboride (PdB) in the visible region between 465 and 520 nm has been observed and analyzed. Gas-phase PdB molecules were produced by the reaction of diborane (B(2)H(6)) seeded in argon with laser ablated palladium atoms. Thirteen vibrational bands have been recorded, which included transitions of both Pd(10)B and Pd(11)B isotopic species. These bands belong to the [19.7](2)Σ(+)-X(2)Σ(+) system, with ground X(2)Σ(+) state bond length, r(o), determined to be 1.7278 Å. A molecular orbital energy level diagram was used to understand the observed ground and excited electronic states. This work represents the first experimental investigation of the electronic spectroscopy of the PdB molecule.

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Electronic transitions of platinum monoboride

Cited by 11 publications

References 17 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

Electronic Transition of Palladium Monoboride

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