A Density Functional Theory Study toward Ring-Opening Reaction Mechanisms of 2,4,6-Trinitrotoluene’s Meisenheimer Complex for the Biodegradation of Old Yellow Enzyme Flavoprotein Reductase

Yang Zhou; Zhilin Yang; Tong Wei; Lingzhi Gu; Yongbing Zhu

doi:10.1021/acsomega.0c02162

A Density Functional Theory Study toward Ring-Opening Reaction Mechanisms of 2,4,6-Trinitrotoluene’s Meisenheimer Complex for the Biodegradation of Old Yellow Enzyme Flavoprotein Reductase

ACS Omega ◽

10.1021/acsomega.0c02162 ◽

2020 ◽

Vol 5 (37) ◽

pp. 23613-23620

Author(s):

Yang Zhou ◽

Zhilin Yang ◽

Tong Wei ◽

Lingzhi Gu ◽

Yongbing Zhu

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Ring Opening ◽

Density Functional ◽

Density Functional Theory Study ◽

Old Yellow Enzyme ◽

Functional Theory ◽

Ring Opening Reaction

Download Full-text

Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2010.06.039 ◽

2010 ◽

Vol 495 (1-3) ◽

pp. 33-39 ◽

Cited By ~ 9

Author(s):

Dongzhen Sun ◽

Yanyan Zhu ◽

Donghui Wei ◽

Cong Zhang ◽

Wenjing Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Multicomponent Reaction ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Insight Into

Download Full-text

Reaction mechanisms for C–N bond coupling from IrAg+, CH4 and NH3: A density functional theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.02.026 ◽

2012 ◽

Vol 988 ◽

pp. 42-47 ◽

Cited By ~ 1

Author(s):

Xiufang Hou ◽

Zhiyuan Geng ◽

Yongcheng Wang

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A density functional theory study of the cyclization and ring opening reactions of selected 2,2-diphenyl-cyclopropyl radicals

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.02.039 ◽

2007 ◽

Vol 811 (1-3) ◽

pp. 135-140 ◽

Cited By ~ 1

Author(s):

Xiangguo Guan ◽

David Lee Phillips

Keyword(s):

Density Functional Theory ◽

Ring Opening ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ring Opening Reactions

Download Full-text

A density functional theory study of the mechanisms of scandium-alkoxide initiated coordination–insertion ring-opening polymerization of cyclic esters

Polymer ◽

10.1016/j.polymer.2009.06.006 ◽

2009 ◽

Vol 50 (15) ◽

pp. 3575-3581 ◽

Cited By ~ 47

Author(s):

Jun Ling ◽

Jingguo Shen ◽

Thieo E. Hogen-Esch

Keyword(s):

Density Functional Theory ◽

Ring Opening ◽

Density Functional ◽

Ring Opening Polymerization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cyclic Esters

Download Full-text

Structures and reaction mechanisms of glycerol dehydration over H-ZSM-5 zeolite: a density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01720e ◽

2011 ◽

Vol 13 (14) ◽

pp. 6462 ◽

Cited By ~ 42

Author(s):

Kanokwan Kongpatpanich ◽

Tanin Nanok ◽

Bundet Boekfa ◽

Michael Probst ◽

Jumras Limtrakul

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Zeolite A ◽

Density Functional Theory Study ◽

Functional Theory ◽

Glycerol Dehydration

Download Full-text

Density Functional Theory Study on the Reaction Mechanisms of Bis(cyclopentadienyl)magnesium with Hydrogenated and Hydroxylated Si(100)-(2×1) Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp904048d ◽

2009 ◽

Vol 113 (30) ◽

pp. 8791-8794 ◽

Cited By ~ 8

Author(s):

Hong-Liang Lu ◽

Shi-Jin Ding ◽

David Wei Zhang

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

C–H Activation versus Ring Opening and Inner- versus Outer-Sphere Concerted Metalation–Deprotonation in Rh(III)-Catalyzed Oxidative Coupling of Oxime Ether and Cyclopropanol: A Density Functional Theory Study

The Journal of Organic Chemistry ◽

10.1021/acs.joc.9b01868 ◽

2019 ◽

Vol 84 (17) ◽

pp. 11150-11160 ◽

Cited By ~ 7

Author(s):

Ran Meng ◽

Siwei Bi ◽

Yuan-Ye Jiang ◽

Yuxia Liu

Keyword(s):

Density Functional Theory ◽

Oxidative Coupling ◽

Ring Opening ◽

Density Functional ◽

Outer Sphere ◽

Density Functional Theory Study ◽

Oxime Ether ◽

Functional Theory

Download Full-text

Mechanistic insights into the water-catalysed ring-opening reaction of vitamin E by means of double-hybrid density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2018.07.036 ◽

2018 ◽

Vol 708 ◽

pp. 123-129 ◽

Cited By ~ 1

Author(s):

Farzaneh Sarrami ◽

Asja A. Kroeger ◽

Amir Karton

Keyword(s):

Density Functional Theory ◽

Vitamin E ◽

Ring Opening ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Ring Opening Reaction ◽

Hybrid Density Functional

Download Full-text

Insights into the reaction mechanisms of methanol decomposition, methanol oxidation and steam reforming of methanol on Cu(111): A density functional theory study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2013.11.048 ◽

2014 ◽

Vol 39 (4) ◽

pp. 1664-1679 ◽

Cited By ~ 65

Author(s):

Zhi-Jun Zuo ◽

Le Wang ◽

Pei-De Han ◽

Wei Huang

Keyword(s):

Density Functional Theory ◽

Methanol Oxidation ◽

Steam Reforming ◽

Reaction Mechanisms ◽

Density Functional ◽

Methanol Decomposition ◽

Density Functional Theory Study ◽

Functional Theory ◽

Steam Reforming Of Methanol

Download Full-text

Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene

The Journal of Chemical Physics ◽

10.1063/1.2181139 ◽

2006 ◽

Vol 124 (12) ◽

pp. 124507 ◽

Cited By ~ 18

Author(s):

Yoshitaka Tateyama ◽

Norihisa Oyama ◽

Takahisa Ohno ◽

Yoshiyuki Miyamoto

Keyword(s):

Density Functional Theory ◽

Ring Opening ◽

Density Functional ◽

Time Dependent ◽

Propagation Time ◽

Density Functional Theory Study ◽

Functional Theory ◽

Crystalline Benzene ◽

Time Propagation ◽

Dependent Density

Download Full-text