DFT Calculations on the Protonation of Alkanes on HF/SbF5Superacids Using Cluster Models

2001 ◽  
Vol 105 (19) ◽  
pp. 4331-4336 ◽  
Author(s):  
Pierre M. Esteves ◽  
Alejandro Ramírez-Solís ◽  
Claudio J. A. Mota
Keyword(s):  
Dft Calculations ◽  
Cluster Models

scholarly journals Catalytic mechanism of the colistin resistance protein MCR-1

2021 ◽  
Author(s):  
Reynier Suardíaz ◽  
Emily Lythell ◽  
Philip Hinchliffe ◽  
Marc van der Kamp ◽  
James Spencer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Antimicrobial Resistance ◽  
Dft Calculations ◽  
Catalytic Reaction ◽  
Catalytic Mechanism ◽  
Cluster Models ◽  
Colistin Resistance ◽  
Resistance Protein ◽  
Catalytic Reaction Mechanism

Elucidation of the catalytic reaction mechanism of MCR-1 enzyme, responsible for the antimicrobial resistance to colistin, using DFT calculations on cluster models.

Using anion photoelectron spectroscopy of cluster models to gain insights into mechanisms of catalyst-mediated H2 production from water

2020 ◽  
Vol 22 (48) ◽  
pp. 27936-27948
Author(s):  
Abbey J. McMahon ◽  
Caroline Chick Jarrold
Keyword(s):  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Structural Features ◽  
H2 Production ◽  
Cluster Models ◽  
Anion Photoelectron Spectroscopy

Anion PE spectroscopy and DFT calculations reveal molecular and electronic structural features of cluster models for catalysis.

scholarly journals Ozone Activation on TiO2 Studied by IR Spectroscopy and Quantum Chemistry

2021 ◽  
Vol 11 (16) ◽  
pp. 7683
Author(s):  
Timur Aminev ◽  
Irina Krauklis ◽  
Oleg Pestsov ◽  
Alexey Tsyganenko
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemistry ◽  
Dft Calculations ◽  
Ftir Spectroscopy ◽  
Cluster Models ◽  
Vibration Band ◽  
Weakly Bound ◽  
Combination Band ◽  
Monodentate Complex ◽  
Good Agreement

The adsorption of different isotopic ozone mixtures on TiO2 at 77K was studied using FTIR spectroscopy and DFT calculations of cluster models. In addition to weakly bound ozone with band positions close to those of free or dissolved molecules, the spectrum of chemisorbed species was observed. The splitting of the ν1+3 combination band to eight maxima due to different isotopomers testified to the loss of molecule symmetry. The frequencies of all the isotopic modifications of the ozone molecules which form monodentate or bidentate complexes with four- or five-coordinated titanium atoms were calculated and compared with those of experimentally observed spectra. The four considered complexes adequately reproduced the splitting of the ν1+3 vibration band and the lowered anharmonism of chemisorbed O3. The energetically most favorable monodentate complex with four-coordinated titanium atoms showed good agreement with the observed spectra, although a large difference between the frequencies of ν1 and ν3 modes was found. For better coherence with the experiment, the interaction of the molecule with adjacent cations must be considered.

Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations

2018 ◽  
Vol 8 (17) ◽  
pp. 4420-4429 ◽  
Author(s):  
Philipp N. Plessow ◽  
Felix Studt
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Cluster Models ◽  
Ab Initio And Dft

The olefin cycle of the methanol-to-olefins process is investigated for the zeolite H-SSZ-13 using periodic, van-der-Waals corrected DFT calculations, together with MP2 corrections derived from cluster models, which are essential for accurate barriers.

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation

Reactions of an Aluminium(I) Reagent with 1,2-, 1,3- and 1,5-Dienes: Dearomatisation, Reversibility, and a Pericyclic Mechanism

2019 ◽  
Author(s):  
Clare Bakewell ◽  
Martí Garçon ◽  
Richard Y Kong ◽  
Louisa O'Hare ◽  
Andrew J. P. White ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Transition State ◽  
Reaction Pathways ◽  
Aromatic Rings ◽  
Aromatic Character ◽  
Pericyclic Reaction

The reactions of an aluminium(I) reagent with a series of 1,2-, 1,3- and 1,5-dienes are reported. In the case of 1,3-dienes the reaction occurs by a pericyclic reaction mechanism, specifically a cheletropic cycloaddition, to form aluminocyclopentene containing products. This mechanism has been interrogated by stereochemical experiments and DFT calculations. The stereochemical experiments show that the (4+1) cycloaddition follows a suprafacial topology, while calculations support a concerted albeit asynchronous pathway in which the transition state demonstrates aromatic character. Remarkably, the substrate scope of the (4+1) cycloaddition includes dienes that are either in part, or entirely, contained within aromatic rings. In these cases, reactions occur with dearomatisation of the substrate and can be reversible. In the case of 1,2- or 1,5-dienes complementary reactivity is observed; the orthogonal nature of the C=C π-bonds (1,2-diene) and the homoconjugated system (1,5-diene) both disfavour a (4+1) cycloaddition. Rather, reaction pathways are determined by an initial (2+1) cycloaddition to form an aluminocyclopropane intermediate which can in turn undergo insertion of a further C=C π-bond leading to complex organometallic products that incorporate fused hydrocarbon rings.

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