Simultaneous tunneling control in conformer-specific reactions

CM Nunes, JPL Roque, S Doddipatla… - Journal of the …, 2022 - ACS Publications
We present here a new example of chemical reactivity governed by quantum tunneling,
which also highlights the limitations of the classical theories. The syn and anti conformers of …

Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source

Z Liu, AI McKay, L Zhao, CM Forsyth… - Journal of the …, 2022 - ACS Publications
Introducing a small phosphorus-based fragment into other molecular entities via, for
example, phosphorylation/phosphonylation is an important process in synthetic chemistry …

Isolation and characterization of a two-coordinate phosphinidene oxide

C Hu, NH Rees, M Pink, JM Goicoechea - Nature Chemistry, 2024 - nature.com
Abstract Nitroso compounds, R–N= O, are common intermediates in organic synthesis, and
are typically amenable to storage and manipulation at ambient temperature under aerobic …

Photochemistry of phosphenic chloride (ClPO 2): isomerization with chlorine metaphosphite (ClOPO) and reduction by carbon monoxide

J Jiang, B Zhu, X Jiang, B Lu, X Zeng - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
Phosphenic chloride (ClPO2) is an elusive congener of nitryl chloride (ClNO2). By high-
vacuum flash pyrolysis of 2-chloro-1, 3, 2-dioxaphospholane in the gas phase, ClPO2 has …

The Unimolecular Decomposition Mechanism of Trimethyl Phosphate

K Kanayama, H Nakamura, K Maruta… - … A European Journal, 2024 - Wiley Online Library
Trimethyl phosphate (TMP), an organophosphorus compound (OPC), is a promising fire‐
retardant candidate for lithium‐ion battery (LIB) electrolytes to mitigate fire spread. This study …

Vibrational spectrum and photochemistry of phosphaketene HPCO

W Qian, B Lu, G Tan, G Rauhut… - Physical Chemistry …, 2021 - pubs.rsc.org
The vibrational spectra of the simplest phosphaketene HPCO and its isotopologue DPCO in
solid Ar-matrices at 12.0 K have been analyzed with the aid of the computations at the …

Phosphinidenes: Fundamental Properties and Reactivity

B Lu, X Zeng - Chemistry–A European Journal, 2024 - Wiley Online Library
Phosphinidenes are heavy congeners of nitrenes that have been broadly used as in situ
reagents in synthetic phosphorus chemistry and also serve as versatile ligands in …

Phosphenic isocyanate (O 2 PNCO): gas-phase generation, characterization, and photodecomposition reactions

B Zhu, J Jiang, B Lu, X Li, X Jiang, G Rauhut… - Chemical …, 2022 - pubs.rsc.org
Phosphenic isocyanate (O2PNCO), a novel phosphorus-containing small molecule has
been generated by thermolysis of a dioxaphospholane-based precursor. The …

The triplet hydroxyl radical complex of phosphorus monoxide

X Chu, W Qian, B Lu, L Wang, J Qin, J Li… - Angewandte …, 2020 - Wiley Online Library
Phosphorus monoxide (. PO) is a key intermediate in phosphorus chemistry, and its
association with the hydroxyl radical (. OH) to yield metaphosphorous acid (cis‐HOPO) …

Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis–trans isomerization of HOPO

S Erfort, M Tschöpe, G Rauhut, X Zeng… - The Journal of Chemical …, 2020 - pubs.aip.org
The rovibrational spectra of metaphosphorous acid, HOPO, and its deuterated isotopologue
have been studied by vibrational configuration interaction calculations, relying on the …