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Article ; Online: Racemic Benzenesulfonohydrazide Enantioconvergent Tertiary C(sp

Li, Rongrong / Yang, Xinzheng

Chemistry (Weinheim an der Bergstrasse, Germany)

2023 Volume 29, Issue 38, Page(s) e202300895

Abstract: Density functional theory computations reveal mechanistic insights into Cu and chiral phosphoric acid (CPA) catalyzed enantioconvergent amination of racemic benzenesulfonohydrazide. The O-O bond homolysis of tert-butyl 4-phenylbutaneperoxoate was found ... ...

Abstract	Density functional theory computations reveal mechanistic insights into Cu and chiral phosphoric acid (CPA) catalyzed enantioconvergent amination of racemic benzenesulfonohydrazide. The O-O bond homolysis of tert-butyl 4-phenylbutaneperoxoate was found to be the turnover-limiting step with a total free energy barrier of 19.1 kcal/mol. The enantioconvergent amination is realized to obtain the same intermediate through prochiral carbon atom. The order and mode of hydrogen atom transferred by CPA and tert-butyloxy have a significant influence on the enantioselectivity and energy barriers. The olefinic side product generated by β-hydride elimination is 9.9 kcal/mol thermodynamically less favourable. A series of phosphoric acids are predicted as promising co-catalysts with lower barriers for O-O bond homolysis.
MeSH term(s)	Amination ; Copper/chemistry ; Catalysis ; Phosphoric Acids
Chemical Substances	Copper (789U1901C5) ; phosphoric acid (E4GA8884NN) ; Phosphoric Acids
Language	English
Publishing date	2023-05-15
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1478547-X
ISSN	1521-3765 ; 0947-6539
ISSN (online)	1521-3765
ISSN	0947-6539
DOI	10.1002/chem.202300895
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Photocatalytic C-F alkylation of trifluoromethyls using

Li, Rongrong / Yang, Xinzheng / Guan, Wei

Chemical communications (Cambridge, England)

2023 Volume 59, Issue 71, Page(s) 10648–10651

Abstract: Density functional theory computations reveal the radical mechanism of photocatalytic defluoroalkylation and hydrodefluorination ... ...

Abstract	Density functional theory computations reveal the radical mechanism of photocatalytic defluoroalkylation and hydrodefluorination of
Language	English
Publishing date	2023-08-31
Publishing country	England
Document type	Journal Article
ZDB-ID	1472881-3
ISSN	1364-548X ; 1359-7345 ; 0009-241X
ISSN (online)	1364-548X
ISSN	1359-7345 ; 0009-241X
DOI	10.1039/d3cc03264g
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Article ; Online: Unexpected binuclear O-O cleavage and radical C-H activation mechanism for Cu-catalyzed desaturation of lactone.

Hu, Zhiyun / Yang, Xinzheng

Dalton transactions (Cambridge, England : 2003)

2021 Volume 50, Issue 8, Page(s) 2997–3004

Abstract: A density functional theory study of Cu-catalyzed desaturation of δ-valerolactone into α,β-unsaturated counterparts reveals an unexpected binuclear di-tert-butyl peroxide (DTBP) homolysis with spin-crossover and a radical α-C-H bond activation mechanism. ...

Abstract	A density functional theory study of Cu-catalyzed desaturation of δ-valerolactone into α,β-unsaturated counterparts reveals an unexpected binuclear di-tert-butyl peroxide (DTBP) homolysis with spin-crossover and a radical α-C-H bond activation mechanism. The rate-determining step in the reaction catalyzed by CuIOAc-CyPPh2 is the homolysis of the O-O bond in DTBP with a total free energy barrier of 26.9 kcal mol-1, which is consistent with the observed first-order dependences on LCuI-PR3 and DTBP, as well as the pseudo-zeroth-order with lactone. The α- and β-H transfer steps have 0.3 and 14.8 kcal mol-1 lower barriers than the O-O cleavage process, respectively. Such different barriers well explain the observed weak kinetic isotopic effect (KIE) at α-H and no KIE at β-H. In addition, we found that the replacement of CyPPh2 for pyridine in the Cu complexes leads to much higher barriers for O-O bond cleavage and C-H bond activations with the formation of more stable binuclear Cu complexes.
Language	English
Publishing date	2021-02-09
Publishing country	England
Document type	Journal Article
ZDB-ID	1472887-4
ISSN	1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
ISSN (online)	1477-9234 ; 1364-5447
ISSN	0300-9246 ; 1477-9226
DOI	10.1039/d0dt04311g
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Article ; Online: Mechanistic insights into the α-branched amine formation with pivalic acid assisted C-H bond activation catalysed by Cp*Rh complexes.

Li, Rongrong / Yang, Xinzheng

Dalton transactions (Cambridge, England : 2003)

2021 Volume 50, Issue 37, Page(s) 12888–12895

Abstract: Density functional theory computations revealed a pivalic acid assisted C-H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C-C and C-N bond couplings. The reaction energies of the [Cp* ... ...

Abstract	Density functional theory computations revealed a pivalic acid assisted C-H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C-C and C-N bond couplings. The reaction energies of the [Cp*RhCl
Language	English
Publishing date	2021-09-28
Publishing country	England
Document type	Journal Article
ZDB-ID	1472887-4
ISSN	1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
ISSN (online)	1477-9234 ; 1364-5447
ISSN	0300-9246 ; 1477-9226
DOI	10.1039/d1dt01890f
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Article ; Online: Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide.

Yang, Xinzheng

Chemical communications (Cambridge, England)

2015 Volume 51, Issue 66, Page(s) 13098–13101

Abstract: Inspired by the active site structure of monoiron hydrogenase, a series of iron complexes are built using experimentally ready-made acylmethylpyridinol and aliphatic PNP pincer ligands. Density functional theory calculations indicate that the newly ... ...

Abstract	Inspired by the active site structure of monoiron hydrogenase, a series of iron complexes are built using experimentally ready-made acylmethylpyridinol and aliphatic PNP pincer ligands. Density functional theory calculations indicate that the newly designed iron complexes are very promising to catalyze the formation of formic acid from H2 and CO2.
MeSH term(s)	Biomimetic Materials/chemistry ; Carbon Dioxide/chemistry ; Catalysis ; Drug Design ; Formates/chemistry ; Hydrogen/chemistry ; Hydrogenation ; Iron/chemistry ; Models, Molecular ; Molecular Conformation ; Organometallic Compounds/chemistry
Chemical Substances	Formates ; Organometallic Compounds ; formic acid (0YIW783RG1) ; Carbon Dioxide (142M471B3J) ; Hydrogen (7YNJ3PO35Z) ; Iron (E1UOL152H7)
Language	English
Publishing date	2015-08-25
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1472881-3
ISSN	1364-548X ; 1359-7345 ; 0009-241X
ISSN (online)	1364-548X
ISSN	1359-7345 ; 0009-241X
DOI	10.1039/c5cc03372a
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Article ; Online: Pyridine coordination enabled stepwise PT/ET N-H transfer and metal-independent C-C cleavage mechanism for Cu-mediated dehydroacylation of unstrained ketones.

Hu, Zhiyun / Li, Rongrong / Yang, Xinzheng

Dalton transactions (Cambridge, England : 2003)

2022

Abstract: A density functional theory study of copper-mediated dehydroacylation of 4-phenyl-2-butanone to the corresponding olefin reveals a flexible N-H transfer process and a metal-independent C-C cleavage mechanism. ... ...

Abstract	A density functional theory study of copper-mediated dehydroacylation of 4-phenyl-2-butanone to the corresponding olefin reveals a flexible N-H transfer process and a metal-independent C-C cleavage mechanism. When
Language	English
Publishing date	2022-11-23
Publishing country	England
Document type	Journal Article
ZDB-ID	1472887-4
ISSN	1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
ISSN (online)	1477-9234 ; 1364-5447
ISSN	0300-9246 ; 1477-9226
DOI	10.1039/d2dt03434d
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Article ; Online: Computational Prediction of Chiral Iron Complexes for Asymmetric Transfer Hydrogenation of Pyruvic Acid to Lactic Acid.

Wang, Wan / Yang, Xinzheng

Molecules (Basel, Switzerland)

2020 Volume 25, Issue 8

Abstract: Density functional theory calculations reveal a formic acid-assisted proton transfer mechanism for asymmetric transfer hydrogenation of pyruvic acid catalyzed by a chiral Fe complex, FeH[( ...

Abstract	Density functional theory calculations reveal a formic acid-assisted proton transfer mechanism for asymmetric transfer hydrogenation of pyruvic acid catalyzed by a chiral Fe complex, FeH[(
MeSH term(s)	Algorithms ; Catalysis ; Coordination Complexes/chemistry ; Density Functional Theory ; Hydrogenation ; Iron/chemistry ; Lactic Acid/chemistry ; Models, Molecular ; Molecular Structure ; Pyruvic Acid/chemistry
Chemical Substances	Coordination Complexes ; Lactic Acid (33X04XA5AT) ; Pyruvic Acid (8558G7RUTR) ; Iron (E1UOL152H7)
Language	English
Publishing date	2020-04-20
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules25081892
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Article ; Online: Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer.

Yang, Xinzheng

Dalton transactions (Cambridge, England : 2003)

2013 Volume 42, Issue 33, Page(s) 11987–11991

Abstract: Density functional theory calculations reveal a complete reaction mechanism with detailed energy profiles and transition state structures for the dehydrogenation of formic acid catalyzed by an iron complex, [P(CH2CH2PPh2)3FeH](+). In the cationic ... ...

Abstract	Density functional theory calculations reveal a complete reaction mechanism with detailed energy profiles and transition state structures for the dehydrogenation of formic acid catalyzed by an iron complex, [P(CH2CH2PPh2)3FeH](+). In the cationic reaction pathway, a β-hydride elimination process is confirmed to be the rate-determining step in this catalytic reaction. A potential reaction pathway starting with a direct hydride transfer from HCOO(-) to Fe is found to be possible, but slightly less favorable than the catalytic cycle with a β-hydride elimination step.
MeSH term(s)	Catalysis ; Coordination Complexes/chemistry ; Ferric Compounds/chemistry ; Formates/chemistry ; Hydrogenation ; Molecular Structure ; Quantum Theory
Chemical Substances	Coordination Complexes ; Ferric Compounds ; Formates ; formic acid (0YIW783RG1)
Language	English
Publishing date	2013-09-07
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1472887-4
ISSN	1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
ISSN (online)	1477-9234 ; 1364-5447
ISSN	0300-9246 ; 1477-9226
DOI	10.1039/c3dt50908g
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Article ; Online: Mechanistic insights into asymmetric transfer hydrogenation of pyruvic acid catalysed by chiral osmium complexes with formic acid assisted proton transfer.

Wang, Wan / Yang, Xinzheng

Chemical communications (Cambridge, England)

2019 Volume 55, Issue 65, Page(s) 9633–9636

Abstract: A density functional theory study of the asymmetric transfer hydrogenation of pyruvic acid to ł- and d-lactic acids catalysed by a chiral osmium complex OsH[(R,R)TsNCH(Ph)CH(Ph) ... ...

Abstract	A density functional theory study of the asymmetric transfer hydrogenation of pyruvic acid to ł- and d-lactic acids catalysed by a chiral osmium complex OsH[(R,R)TsNCH(Ph)CH(Ph)NH
Language	English
Publishing date	2019-07-24
Publishing country	England
Document type	Journal Article
ZDB-ID	1472881-3
ISSN	1364-548X ; 1359-7345 ; 0009-241X
ISSN (online)	1364-548X
ISSN	1359-7345 ; 0009-241X
DOI	10.1039/c9cc04760c
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Computational Study of the Substituent Effects for the Spectroscopic Properties of Thiazolo[5,4-

Li, Rongrong / Yang, Xinzheng

The journal of physical chemistry. A

2019 Volume 123, Issue 46, Page(s) 10102–10108

Abstract: Inspired by the structure and optical properties ... ...

Abstract	Inspired by the structure and optical properties of
Language	English
Publishing date	2019-11-07
Publishing country	United States
Document type	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.9b08638
Database	MEDical Literature Analysis and Retrieval System OnLINE

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