Reaction mechanisms articles within Scientific Reports

Featured

• Article
  08 May 2024 | Open Access

  Democratising complex system modelling

  • Anabele-Linda Pardi
  •  & Elizaveta Burina

• Article
  16 April 2024 | Open Access

  Convenient and efficient N-methylation of secondary amines under solvent-free ball milling conditions

  • Mikołaj Walter
  • , Olga Ciupak
  •  & Sebastian Demkowicz

• Article
  21 February 2024 | Open Access

  Electrochemical generation of phenothiazin-5-ium. A sustainable strategy for the synthesis of new bis(phenylsulfonyl)-10H-phenothiazine derivatives

  • Niloofar Mohamadighader
  • , Faezeh Zivari-Moshfegh
  •  & Davood Nematollahi

• Article
  05 February 2024 | Open Access

  Shear-activation of mechanochemical reactions through molecular deformation

  • Fakhrul H. Bhuiyan
  • , Yu-Sheng Li
  •  & Ashlie Martini

• Article
  24 October 2023 | Open Access

  Synergistic performance of a new bimetallic complex supported on magnetic nanoparticles for Sonogashira and C–N coupling reactions

  • Fatemeh Nasseri
  • , Mohammad Ali Nasseri
  •  & Issa Yavari

• Article
  16 October 2023 | Open Access

  A new type of convergent paired electrochemical synthesis of sulfonamides under green and catalyst-free conditions

  • Pouria Patoghi
  • , Ali Sadatnabi
  •  & Davood Nematollahi

• Article
  07 June 2023 | Open Access

  Stochastic optimization of a uranium oxide reaction mechanism using plasma flow reactor measurements

  • Mikhail Finko
  • , Batikan Koroglu
  •  & Kim B. Knight

• Article
  10 February 2023 | Open Access

  Reactivity of a model of B₃P₃-doped nanographene with up to three CO₂ molecules

  • Maxime Ferrer
  • , Ibon Alkorta
  •  & Josep M. Oliva-Enrich

• Article
  23 December 2022 | Open Access

  Inducing high exo selectivity in Diels–Alder reaction by dimethylborane substituent: a DFT study

  • Davood Taherinia
  •  & Alireza Fattahi

• Article
  12 December 2022 | Open Access

  The dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene

  • Anjay Manian
  •  & Salvy P. Russo

• Article
  08 December 2022 | Open Access

  Study on the inhibitory mechanism of dehydrogenated antioxidants on coal spontaneous combustion

  • Xun Zhang
  • , Chen Yu
  •  & Jiahui Zou

• Article
  10 November 2022 | Open Access

  Blockade of persistent colored isomer formation in photochromic 3H-naphthopyrans by excited-state intramolecular proton transfer

  • Błażej Gierczyk
  • , S. Shaun Murphree
  •  & Gotard Burdzinski

• Article
  27 September 2022 | Open Access

  Dipotassium 1,3,4-thiadiazole-2,5-bis(thiolate) as a new S-donor for direct synthesis of symmetrical disulfides

  • Mohammad Soleiman-Beigi
  • , Mohammad Alikarami
  •  & Zahra Akbari

• Article
  22 April 2021 | Open Access

  Theoretical insight on the treatment of β-hexachlorocyclohexane waste through alkaline dehydrochlorination

  • Alicia Bescós
  • , Clara I. Herrerías
  •  & Luis Salvatella

• Article
  22 October 2020 | Open Access

  Atmospheric reaction of methyl mercaptan with hydroxyl radical as an acid rain primary agent

  • Hamed Douroudgari
  • , Morteza Vahedpour
  •  & Samane Mohammadi

• Article
  21 October 2020 | Open Access

  A new electrochemical strategy for the synthesis of a new type of sulfonamide derivatives

  • Hamed Goljani
  • , Zahra Tavakkoli
  •  & Davood Nematollahi

• Article
  06 July 2020 | Open Access

  Theoretical investigations on mechanisms and kinetics of the CH₃CFClO₂· with ClO· reaction in the atmosphere

  • Yunju Zhang
  • , Bing He
  •  & Yuxi Sun

• Article
  27 February 2020 | Open Access

  Initial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study

  • Qing Wang
  • , Hao Song
  •  & Shipeng Sun

• Article
  20 December 2019 | Open Access

  Conversion of methane to benzene in CVI by density functional theory study

  • Kun Li
  • , Hejun Li
  •  & Qiang Song

• Article
  17 December 2019 | Open Access

  Real-time monitoring of the reaction between aniline and acetonylacetone using extractive electorspray ionization tandem mass spectrometry

  • Xinglei Zhang
  • , Miaorong Pei
  •  & Zhanggao Le

• Article
  03 December 2019 | Open Access

  Screening of X-ray responsive substances for the next generation of radiosensitizers

  • Akihiro Moriyama
  • , Takema Hasegawa
  •  & Junko Takahashi

• Article
  27 November 2019 | Open Access

  Selective synthesis of substituted amino-quinoline derivatives by C-H activation and fluorescence evaluation of their lipophilicity-responsive properties

  • Yasufumi Fuchi
  • , Masaomi Sakuma
  •  & Satoru Karasawa

• Article
  26 November 2019 | Open Access

  A Barrierless Pathway Accessing the C₉H₉ and C₉H₈ Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl

  • Aaron M. Thomas
  • , Srinivas Doddipatla
  •  & Alexander M. Mebel

• Article
  14 May 2019 | Open Access

  Decomposition and oligomerization of 2,3-naphthyridine under high-pressure and high-temperature conditions

  • Ayako Shinozaki
  • , Koichi Mimura
  •  & Tamihito Nishida

• Article
  04 February 2019 | Open Access

  One-pot selective synthesis of azoxy compounds and imines via the photoredox reaction of nitroaromatic compounds and amines in water

  • Hao Tan
  • , XingChen Liu
  •  & ZhanFeng Zheng

• Article
  20 November 2018 | Open Access

  Understanding the Thalidomide Chirality in Biological Processes by the Self-disproportionation of Enantiomers

  • Etsuko Tokunaga
  • , Takeshi Yamamoto
  •  & Norio Shibata

• Article
  17 October 2018 | Open Access

  1-Oxo-2,2,6,6-tetramethylpiperidinium bromide converts α-H N,N-dialkylhydroxylamines to nitrones via a two-electron oxidation mechanism

  • Anastas D. Stoyanovsky
  •  & Detcho A. Stoyanovsky

• Article
  05 September 2018 | Open Access

  Origin of the catalytic activity of phosphorus doped MoS₂ for oxygen reduction reaction (ORR) in alkaline solution: a theoretical study

  • Cheng Liu
  • , Huilong Dong
  •  & Youyong Li

• Article
  27 August 2018 | Open Access

  Different Behaviors of a Substrate in P450 Decarboxylase and Hydroxylase Reveal Reactivity-Enabling Actors

  • Vivek S. Bharadwaj
  • , Seonah Kim
  •  & Michael F. Crowley

• Article
  17 August 2018 | Open Access

  Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans

  • Quan V. Vo
  • , Pham Cam Nam
  •  & Adam Mechler

• Article
  30 July 2018 | Open Access

  Friedel-Crafts Reaction of N,N-Dimethylaniline with Alkenes Catalyzed by Cyclic Diaminocarbene-Gold(I) Complex

  • Hangzhi Wu
  • , Tianxiang Zhao
  •  & Xingbang Hu

• Article
  16 July 2018 | Open Access

  Arylic C–X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends

  • Pascal Vermeeren
  • , Xiaobo Sun
  •  & F. Matthias Bickelhaupt

• Article
  02 February 2018 | Open Access

  Visible light sensitizer-catalyzed highly selective photo oxidation from thioethers into sulfoxides under aerobic condition

  • Cong Ye
  • , Yanbin Zhang
  •  & Hao Guo

• Article
  01 February 2018 | Open Access

  Saline Accelerates Oxime Reaction with Aldehyde and Keto Substrates at Physiological pH

  • Shujiang Wang
  • , Ganesh N. Nawale
  •  & Oommen P. Varghese

• Article
  22 November 2017 | Open Access

  Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept

  • Gabriella Skara
  • , Freija De Vleeschouwer
  •  & Balazs Pinter

• Article
  23 October 2017 | Open Access

  Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution

  • Daoyuan Zheng
  • , Mingzhen Zhang
  •  & Guangjiu Zhao

• Article
  08 September 2017 | Open Access

  Formaldehyde Hemiacetal Sampling, Recovery, and Quantification from Electronic Cigarette Aerosols

  • James C. Salamanca
  • , Ian Munhenzva
  •  & Robert M. Strongin

• Article
  31 August 2017 | Open Access

  An ab initio study on noble gas inserted halogenated acetylene: HNgCCX (Ng = Kr and Xe; X = halogen)

  • Zhengguo Huang
  • , Yuying Li
  •  & Xiaohong Wang

• Article
  11 August 2017 | Open Access

  Temperature-induced oligomerization of polycyclic aromatic hydrocarbons at ambient and high pressures

  • Artem D. Chanyshev
  • , Konstantin D. Litasov
  •  & Anton F. Shatskiy

• Article
  08 August 2017 | Open Access

  From Mechanistic Study to Chiral Catalyst Optimization: Theoretical Insight into Binaphthophosphepine-catalyzed Asymmetric Intramolecular [3 + 2] Cycloaddition

  • Meng Duan
  • , Lei Zhu
  •  & Yu Lan

• Article
  21 July 2017 | Open Access

  Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles

  • M. Merced Montero-Campillo
  • , Ibon Alkorta
  •  & José Elguero

• Article
  30 June 2017 | Open Access

  A green strategy for the synthesis of sulfone derivatives of p-methylaminophenol: Kinetic evaluation and antibacterial susceptibility

  • Davood Nematollahi
  • , Sadegh Khazalpour
  •  & Shima Momeni

• Article
  08 March 2017 | Open Access

  Stabilization of Two Radicals with One Metal: A Stepwise Coupling Model for Copper-Catalyzed Radical–Radical Cross-Coupling

  • Xiaotian Qi
  • , Lei Zhu
  •  & Yu Lan

• Article
  14 February 2017 | Open Access

  Solvent Chemistry in the Electronic Cigarette Reaction Vessel

  • R. Paul Jensen
  • , Robert M. Strongin
  •  & David H. Peyton

• Article
  06 February 2017 | Open Access

  New insights into the electrochemical behavior of acid orange 7: Convergent paired electrochemical synthesis of new aminonaphthol derivatives

  • Shima Momeni
  •  & Davood Nematollahi

• Article
  20 January 2017 | Open Access

  Formation of diverse polycyclic spirooxindoles via three-component reaction of isoquinolinium salts, isatins and malononitrile

  • Jing Sun
  • , Guo-liang Shen
  •  & Chao-Guo Yan

• Article
  17 January 2017 | Open Access

  Ab Initio Calculations of the N-N Bond Dissociation for the Gas-phase RDX and HMX

  • Lin-lin Liu
  • , Pei-jin Liu
  •  & Guo-qiang He

• Article
  09 January 2017 | Open Access

  Theoretical insight into OH- and Cl-initiated oxidation of CF₃OCH(CF₃)₂ and CF₃OCF₂CF₂H & fate of CF₃OC(X•)(CF₃)₂ and CF₃OCF₂CF₂X• radicals (X=O, O₂)

  • Feng-Yang Bai
  • , Yuan Ma
  •  & Xiu-Juan Jia

• Article
  23 December 2016 | Open Access

  An Exceptionally Facile Two-Step Structural Isomerization and Detoxication via a Water-Assisted Double Lossen Rearrangement

  • Feng Li
  • , Chun-Hua Huang
  •  & Ben-Zhan Zhu

• Article
  01 December 2016 | Open Access

  Insights into the Competing Mechanisms and Origin of Enantioselectivity for N-Heterocyclic Carbene-Catalyzed Reaction of Aldehyde with Enamide

  • Yan Qiao
  • , Xinhuan Chen
  •  & Junbiao Chang