Zhuang Wu

Fudan University

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Xiaoqing Zeng

Fudan University

Joseph S. Francisco

University of Pennsylvania

Jian Xu

Technische Universität Berlin

Tarek Trabelsi

University of Pennsylvania

Dingqing Li

Sinopec (China)

Bo Lü

Soochow University

Lina Wang

Sun Yat-sen University

Guohai Deng

Fudan University

Qifan Liu

Beijing National Laboratory for Molecular Sciences

Xianxu Chu

Shangqiu Normal University

Cooperative Institutions

Chinese Academy of Sciences

Soochow University

Institute of Plasma Physics

Suzhou Research Institute

University of Science and Technology of China

Fudan University

Hefei Institutes of Physical Science

University of Chinese Academy of Sciences

Soochow University

Purdue University West Lafayette

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Flash vacuum pyrolysis of methoxysulfinyl azide: Stepwise decomposition via methoxysulfinyl nitrene

Journal of Analytical and Applied Pyrolysis (2017)

Zhuang Wu Qifan Liu Dingqing Li Ruijuan Feng Xiaoqing Zeng

Nitrene

Flash vacuum pyrolysis

Matrix Isolation

Fragmentation

10.1016/j.jaap.2017.01.001

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Citations (8)

Fast Heavy‐Atom Tunneling in Trifluoroacetyl Nitrene

Angewandte Chemie (2017)

Zhuang Wu Ruijuan Feng Hongmin Li Jian Xu Guohai Deng

Abstract Chemical reactions involving quantum mechanical tunneling (QMT) increasingly attract the attention of scientists. In contrast to the hydrogen‐tunneling as frequently observed in chemistry and biology, tunneling solely by heavy atoms is rare. Herein, we report heavy‐atom tunneling in trifluoroacetyl nitrene, CF 3 C(O)N. The carbonyl nitrene CF 3 C(O)N in the triplet ground state was generated in cryogenic matrices by laser (193 or 266 nm) photolysis of CF 3 C(O)N 3 and characterized by IR and EPR spectroscopy. In contrast to the theoretically predicted activation barriers (>10 kcal mol −1 ), CF 3 C(O)N undergoes rapid rearrangement into CF 3 NCO with half‐life times of less than 10 min and unprecedentedly large 14 N/ 15 N kinetic isotope effects (1.18–1.33) in solid Ar, Ne, and N 2 matrices even at 2.8 K. The tunneling disappearance of CF 3 C(O)N becomes much slower in the chemically active toluene and in 2‐methyltetrahydrofuran at 5 K.

Nitrene

Kinetic isotope effect

Hydrogen atom

10.1002/ange.201710307

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Citations (19)

Caged Nitric Oxide–Thiyl Radical Pairs

Journal of the American Chemical Society (2019)

Zhuang Wu Changyun Chen Jie Liu Yan Lu Jian Xu

S-Nitrosothiols (RSNO) are exogenous and endogenous sources of nitric oxide in biological systems due to facile homolytic cleavage of the S-N bonds. By following the photolytic decomposition of prototypical RSNO (R = Me and Et) in Ne, Ar, and N2 matrixes (<10 K), elusive caged radical pairs consisting of nitric oxide (NO•) and thiyl radicals (RS•), bridged by O···S and H···N connections, were identified with IR and UV/vis spectroscopy. Upon red-light irradiation, both caged radical pairs (RS•···•ON) vanish and reform RSNO. According to the calculation at the CASPT2(10,8)/cc-pVDZ level (298.15 K), the dissociation energy of MeS•···•ON amounts to 4.7 kcal mol-1.

Homolysis

Bond-dissociation energy

Bond cleavage

Scavenging

10.1021/jacs.8b12746

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Citations (17)

Spectroscopic Properties, Conformation and Structure of Difluorothiophosphoryl Isocyanate in the Gaseous and Solid Phase

ChemistryOpen (2020)

Jan Schwabedissen Pia C. Trapp Hans‐Georg Stammler Norbert W. Mitzel Zhuang Wu

Abstract Difluorothiophosphoryl isocyanate, F 2 P(S)NCO was characterized with UV/vis, NMR, IR (gas and Ar‐matrix), and Raman (liquid) spectroscopy. Its molecular structure was also established by means of gas electron diffraction (GED) and single crystal X‐ray diffraction (XRD) in the gas phase and solid state, respectively. The analysis of the spectroscopic data and molecular structures is complemented by extensive quantum‐chemical calculations. Theoretically, the C s symmetric syn ‐conformer is predicted to be the most stable conformation. Rotation about the P−N bond requires about 9 kJ mol −1 and the predicted existence of an anti ‐conformer is dependent on the quantum‐chemical method used. This syn‐ orientation of the isocyanate group is the only one found in the gas phase and contained likewise in the crystal. The overall molecular structure is very similar in gas and solid, despite in the solid state the molecules arrange through intramolecular O⋅⋅⋅F contacts into layers, which are further interconnected by S⋅⋅⋅N, S⋅⋅⋅C and C⋅⋅⋅F contacts. Additionally, the photodecomposition of F 2 P(S)NCO to form CO, F 2 P(S)N, and F 2 PNCO is observed in the solid Ar‐matrix.

Conformational isomerism

Isocyanate

10.1002/open.202000167

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Citations (3)

Investigation of argon seeding in different divertor configurations in EAST with SOLPS 5.0 modeling

L. Xiang Heng Guo M. Wischmeier Zhuang Wu L. Wang

Source

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The simplest alkynyl thiocyanate HCCSCN and its isomers

Chemical Communications (2021)

Bo Lü Zhuang Wu Lina Wang Bifeng Zhu Guntram Rauhut

Four novel isomers of HC₃NS including ethynyl thiocyanate HCCSCN, ethynyl isothiocyanate HCCNCS, sulfenyl isocyanide HCCSNC, and cyanothioketene NCC(H)CS have been prepared and characterized.

Thiocyanate

10.1039/d1cc00629k

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Citations (2)

Fast Heavy‐Atom Tunneling in Trifluoroacetyl Nitrene

Angewandte Chemie International Edition (2017)

Zhuang Wu Ruijuan Feng Hongmin Li Jian Xu Guohai Deng

Nitrene

Kinetic isotope effect

Hydrogen atom

10.1002/anie.201710307

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Citations (45)

Phenylsulfinyl Radical: Gas-Phase Generation, Photoisomerization, and Oxidation

Journal of the American Chemical Society (2018)

Jian Xu Zhuang Wu Huabin Wan Guohai Deng Bo Lü

Arylsulfinyl radicals are key intermediates in sulfoxide chemistry. The parent molecule, phenylsulfinyl radical PhSO•, has been generated for the first time in the gas phase through high-vacuum flash pyrolysis of PhS(O)R (R = CF3 and Cl) at about 1000 K. Upon UV light irradiation (365 nm), PhSO• isomerizes to novel oxathiyl radical PhOS• in cryogenic matrices (2.8 K). Prolonged irradiation causes further isomerization of PhOS• to 2-hydroxyphenylthiyl radical, the formation of which has been also observed in the 193 nm laser photolysis of matrix-isolated 2-hydroxybenzenethiol. Concomitantly, ring-opening occurs during the UV photolysis of PhOS• and 2-hydroxybenzenethiol and forms an acyclic thioketoketene radical. Phenylsulfinyl radical reacts partially with molecular oxygen in the gas phase and yields phenyl radical Ph• and OSOO. Upon irradiation (365 nm), the isomeric oxathiyl radical also combines O2 with immediate dissociation to phenoxy radical PhO• and SO2. The identification of the intermediates with IR and UV–vis spectroscopy is supported by quantum chemical computations at the B3LYP/def2-TZVPP and UCCSD(T)/aug-cc-pV(D+d)Z levels of theory. The isomerization of PhSO• has been discussed based on the computed potential energy profile and the comparison with the intensively explored photochemistry of phenylperoxy radical PhOO•.

10.1021/jacs.8b05055

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Citations (19)

Cover Feature: The Trifluoromethyl Sulfinyl and Oxathiyl Radicals (Chem. Eur. J. 7/2018)

Chemistry - A European Journal (2017)

Zhuang Wu Jian Xu Guohai Deng Xianxu Chu Liubov V. Sokolenko

Two hitherto unreported sulfur-centered radicals—the trifluoromethyl sulfinyl radical and the trifluoromethyl oxathiyl radical, were generated in the gas phase and then trapped in solid noble gas matrices for characterization with IR and UV/Vis spectroscopy. Subsequent UV light irradiation resulted in an unprecedented isomerization from a sulfinyl radical to an oxathiyl radical by surmounting a formidable activation barrier, despite that such geometrical transformation has been computationally predicted for decades. More information can be found in the Communication by J. S. Francisco, P. R. Schreiner, X. Zeng et al. on page 1505.

10.1002/chem.201705533

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Identification and Photochemistry of the Mercaptomethyl Radical

The Journal of Physical Chemistry Letters (2023)

Xin Shao Zhuang Wu Lina Wang Guntram Rauhut Xiaoqing Zeng

The mercaptomethyl radical (·CH2SH) is a higher-energy isomer of the methylthio radical (CH3S·) that has been proposed as an important intermediate in atmospheric and interstellar sulfur chemistry. Herein, we report the spectroscopic identification of ·CH2SH during the UV (365 nm) photolysis of CH3S· in a solid Ar-matrix at 10 K. Upon subsequent irradiation at 266 nm, the dehydrogenation of ·CH2SH to yield CS via the intermediacy of the elusive thioformyl radical (HCS·) has also been observed. The characterization of ·CH2SH and HCS· with matrix-isolation IR and UV–vis spectroscopy is supported by 13C-isotope labeling and quantum chemical calculations at the CCSD(T)-F12a/cc-pVTZ-F12 level using configuration-selective vibrational configuration interaction theory (VCI). The disclosed photochemistry of ·CH2SH provides new insight into understanding the chemical evolution of organosulfur molecules in the interstellar medium (ISM).

Identification

10.1021/acs.jpclett.3c02526

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Citations (1)