General scaling relations and prediction of transition state energies in CHA/AlPO-34-structured zeolite catalysis related to the methanol-to-olefins conversion

2019 ◽  
Vol 9 (9) ◽  
pp. 2245-2252 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Yang-Dong Wang ◽  
Zai-Ku Xie
Keyword(s):  
Transition State ◽  
Acid Strength ◽  
Scaling Relations ◽  
Zeolite Catalysis ◽  
Charge Variation ◽  
Fast Prediction

Scaling relations of transition state (TS) energies with the acid strength were established. The inherent scaling relations and the acidity sensitivity dependence on charge variation enable fast prediction of TS energies in zeolite catalysis.

Transition-state scaling relations in zeolite catalysis: influence of framework topology and acid-site reactivity

2015 ◽  
Vol 5 (5) ◽  
pp. 2814-2820 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Rasmus Y. Brogaard ◽  
Zai-Ku Xie ◽  
Felix Studt
Keyword(s):  
Transition State ◽  
Acid Site ◽  
Dispersion Interaction ◽  
Scaling Relations ◽  
Ammonia Adsorption ◽  
Adsorption Enthalpy ◽  
Zeolite Catalysis ◽  
Methanol Reactions

Transition-state enthalpies in olefin–methanol reactions scale linearly with ammonia adsorption enthalpy as descriptor of acid site reactivity in zeolite catalysis. The slopes of these scaling relations vary with dispersion interaction with the framework.

scholarly journals Shifting the scaling relations of single-atom catalysts for facile methane activation by tuning the coordination number

2021 ◽  
Author(s):  
Changhyeok Choi ◽  
Sungho Yoon ◽  
Yousung Jung
Keyword(s):  
Transition State ◽  
Coordination Number ◽  
Active Sites ◽  
Methane Activation ◽  
Single Atom ◽  
Scaling Relations ◽  
Scaling Relationship ◽  
Relationship Of

The scaling relationship of methane activation via a radical-like transition state shifts toward a more reactive region with decreasing coordination number of the active sites.

scholarly journals Correction: Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity

2018 ◽  
Vol 8 (19) ◽  
pp. 5116-5116
Author(s):  
Xiaoyang Liu ◽  
Wei An ◽  
Yixing Wang ◽  
C. Heath Turner ◽  
Daniel E. Resasco
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Scaling Relations ◽  
Bond Scission ◽  
Mechanism Transition

Correction for ‘Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity’ by Xiaoyang Liu et al., Catal. Sci. Technol., 2018, 8, 2146–2158.

Examining the Linearity of Transition State Scaling Relations

2015 ◽  
Vol 119 (19) ◽  
pp. 10448-10453 ◽  
Author(s):  
Philipp N. Plessow ◽  
Frank Abild-Pedersen
Keyword(s):  
Transition State ◽  
Scaling Relations

scholarly journals An Ab Initio Investigation of the 4,4′-Methlylene Diphenyl Diamine (4,4′-MDA) Formation from the Reaction of Aniline with Formaldehyde

Polymers ◽  
2019 ◽  
Vol 11 (3) ◽  
pp. 398 ◽  
Author(s):  
R. Boros ◽  
László Farkas ◽  
Károly Nehéz ◽  
Béla Viskolcz ◽  
Milán Szőri
Keyword(s):  
Transition State ◽  
Gas Phase ◽  
Acid Strength ◽  
Standard Enthalpy Of Formation ◽  
Side Reactions ◽  
Acidic Media ◽  
Pka Calculation ◽  
Industrial Synthesis ◽  
Dead End ◽  
Competing Reactions

The most commonly applied industrial synthesis of 4,4′-methylene diphenyl diamine (4,4′-MDA), an important polyurethane intermediate, is the reaction of aniline and formaldehyde. Molecular understanding of the 4,4′-MDA formation can provide strategy to prevent from side reactions. In this work, a molecular mechanism consisted of eight consecutive, elementary reaction steps from anilines and formaldehyde to the formation of 4,4′-MDA in acidic media is proposed using accurate G3MP2B3 composite quantum chemical method. Then G3MP2B3-SMD results in aqueous and aniline solutions were compared to the gas phase mechanism. Based on the gas phase calculations standard enthalpy of formation, entropy and heat capacity values were evaluated using G3MP2B3 results for intermediates The proposed mechanism was critically evaluated and important side reactions are considered: the competition of formation of protonated p-aminobenzylaniline (PABAH+), protonated aminal (AMH+) and o-aminobenzylaniline (OABAH+). Competing reactions of the 4,4′-MDA formation is also thermodynamically analyzed such as the formation of 2,4-MDAH+, 3,4-MDAH+. AMH+ can be formed through loose transition state, but it becomes kinetic dead-end, while formation of significant amount of 2,4-MDA is plausible through low-lying transition state. The acid strength of the key intermediates such as N-methylenebenzeneanilium, PABAH+, 4-methylidenecyclohexa-2,5-diene-1-iminium, and AMH+ was estimated by relative pKa calculation.

Universal transition state scaling relations for (de)hydrogenation over transition metals

2011 ◽  
Vol 13 (46) ◽  
pp. 20760 ◽  
Author(s):  
S. Wang ◽  
V. Petzold ◽  
V. Tripkovic ◽  
J. Kleis ◽  
J. G. Howalt ◽  
...  
Keyword(s):  
Transition Metals ◽  
Transition State ◽  
Scaling Relations

Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity

2018 ◽  
Vol 8 (8) ◽  
pp. 2146-2158 ◽  
Author(s):  
Xiaoyang Liu ◽  
Wei An ◽  
Yixing Wang ◽  
C. Heath Turner ◽  
Daniel E. Resasco
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Bond Length ◽  
Metal Catalysts ◽  
Scaling Relations ◽  
Bond Scission ◽  
Mechanism Transition ◽  
Good Descriptor

Small means big: DFT-calculated C–O bond length of adsorbed intermediates can serve as a good descriptor for predicting the C–O bond scission reactivity of phenolics over metal catalysts.

Brønsted–Evans–Polanyi and Transition State Scaling Relations of Furan Derivatives on Pd(111) and Their Relation to Those of Small Molecules

ACS Catalysis ◽  
2014 ◽  
Vol 4 (2) ◽  
pp. 604-612 ◽  
Author(s):  
Shengguang Wang ◽  
Vassili Vorotnikov ◽  
Jonathan E. Sutton ◽  
Dionisios G. Vlachos
Keyword(s):  
Transition State ◽  
Small Molecules ◽  
Scaling Relations ◽  
Furan Derivatives

Memapsin 2, a drug target for Alzheimer's disease

2003 ◽  
Vol 70 ◽  
pp. 213-220 ◽  
Author(s):  
Gerald Koelsch ◽  
Robert T. Turner ◽  
Lin Hong ◽  
Arun K. Ghosh ◽  
Jordan Tang
Keyword(s):  
Crystal Structure ◽  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Transition State ◽  
Amyloid Precursor Protein ◽  
Therapeutic Target ◽  
Drug Target ◽  
Aspartic Protease ◽  
Precursor Protein ◽  
Memapsin 2

Mempasin 2, a ϐ-secretase, is the membrane-anchored aspartic protease that initiates the cleavage of amyloid precursor protein leading to the production of ϐ-amyloid and the onset of Alzheimer's disease. Thus memapsin 2 is a major therapeutic target for the development of inhibitor drugs for the disease. Many biochemical tools, such as the specificity and crystal structure, have been established and have led to the design of potent and relatively small transition-state inhibitors. Although developing a clinically viable mempasin 2 inhibitor remains challenging, progress to date renders hope that memapsin 2 inhibitors may ultimately be useful for therapeutic reduction of ϐ-amyloid.

Collisional dynamics of Ca1D + HBr reactions: evidence for transition-state motions

1999 ◽  
Vol 97 (8) ◽  
pp. 967-976 ◽  
Author(s):  
M. Garay Salazar, J. M. Orea Rocha, A.
Keyword(s):  
Transition State ◽  
Collisional Dynamics
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