Rate Constants Deduced by Ab-Initio Calculations for Decomposition Reactions of CH3OCH2, C4H9OCH2 and C4H8OCH3 Radicals

2001 ◽  
Vol 215 (8) ◽  
Author(s):  
A. van der Loos ◽  
J. Vandooren ◽  
P.J. van Tiggelen ◽  
D. Peeters
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Rate Constants ◽  
Decomposition Reactions

The importance of thermal decompositions during the oxidation of methyl tertbutyl ether (MTBE) has motivated a theoretical investigation of reactions: C

Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations

2017 ◽  
Vol 5 (6) ◽  
pp. 1369-1382 ◽  
Author(s):  
Sheng Zhang ◽  
Haipeng Wu ◽  
Lin Sun ◽  
Hongshan Ke ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Fine Tuning ◽  
Ligand Field ◽  
Relaxation Dynamics ◽  
Controllable Synthesis

For dysprosium(iii) single-ion magnets (SIMs), it is crucial to explore their controllable synthesis and conduct a systematic theoretical investigation.

scholarly journals Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations

2021 ◽  
Author(s):  
Michal Fečík ◽  
Philipp N. Plessow ◽  
Felix Studt
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Large Cluster ◽  
Side Chain ◽  
Chain Mechanism ◽  
Functional Theory ◽  
Mto Process

The side-chain mechanism of the methanol-to-olefins process over the H-SSZ-13 acidic zeolite was investigated using periodic density functional theory with corrections from highly accurate ab intio calculations on large cluster models.

scholarly journals Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 416 ◽  
Author(s):  
Sumitra Bhattarai ◽  
Dipankar Sutradhar ◽  
Asit K. Chandra ◽  
Therese Zeegers-Huyskens
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Frequency Shift ◽  
Theoretical Investigation ◽  
Electrostatic Potential ◽  
Binding Energies ◽  
Vibrational Modes ◽  
Substituted Pyridines ◽  
Stable Structures

Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C5H4N, X=NH2, CH3, H, CN, NO2) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. The A structure is characterized by N…S chalcogen bonds and has binding energies between −9.58 and −12.24 kJ/mol. The B structure is bonded by N…C tetrel bond and has binding energies between −10.78 and −11.81 kJ/mol. The C structure is characterized by π-interaction and has binding energies between −10.76 and −13.33 kJ/mol. The properties of the systems were analyzed by AIM, NBO, and SAPT calculations. The role of the electrostatic potential of the pyridines on the properties of the systems is outlined. The frequency shift of relevant vibrational modes is analyzed.

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