Synthesis, X-ray studies, spectroscopic investigation, and DFT calculations of [ReBr3(dppt)(OPPh3)]

A conformational analysis of squalene encapsulated in squalene-hopene cyclase has been performed based on Schulz's X-ray structure and our DFT calculations. Based on this analysis it is concluded that the formation of rings A-D in the cyclization of squalene are likely to be a concerted but highly asynchronous reaction.

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Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

Chemical Communications ◽

10.1039/d1cc02608a ◽

2021 ◽

Author(s):

Anna Agnieszka Hoser ◽

Marcin Sztylko ◽

Damian Trzybiński ◽

Anders Østergaard Madsen

Keyword(s):

Thermodynamic Properties ◽

Dft Calculations ◽

Diffraction Data ◽

Molecular Crystals ◽

Low Frequency ◽

X Ray Diffraction ◽

X Ray ◽

Efficient Approach

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...

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A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies.

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130283 ◽

2021 ◽

pp. 130283

Author(s):

Muhammad Naeem Ahmed ◽

Sadia Shabbir ◽

Bakhtawar Batool ◽

Tariq Mahmood ◽

Umer Rashid ◽

...

Keyword(s):

Dft Calculations ◽

In Silico ◽

X Ray ◽

Lipoxygenase Inhibition ◽

In Silico Studies ◽

Non Covalent Interactions ◽

Covalent Interactions ◽

Insight Into

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Towards a unified understanding of the copper sites in particulate methane monooxygenase: An X-ray absorption spectroscopic investigation

Chemical Science ◽

10.1039/d1sc00676b ◽

2021 ◽

Author(s):

George Cutsail III ◽

Matthew O Ross ◽

Amy C Rosenzweig ◽

Serena DeBeer

Keyword(s):

Greenhouse Gas ◽

Spectroscopic Investigation ◽

Liquid Fuel ◽

Methane Monooxygenase ◽

Enzymatic Conversion ◽

Particulate Methane Monooxygenase ◽

X Ray ◽

Mild Conditions ◽

Copper Sites ◽

X Ray Absorption

The enzymatic conversion of the greenhouse gas, methane, to a liquid fuel, methanol, is performed by methane monooxygenases (MMOs) under mild conditions. The copper stoichiometry of particulate MMO (pMMO) has...

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Synthesis, characterization and modeling of self-assembled porphyrin nanorods

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424619501451 ◽

2019 ◽

Vol 23 (11n12) ◽

pp. 1346-1354 ◽

Cited By ~ 1

Author(s):

Danielle Laurencin ◽

Pascal G. Yot ◽

Christel Gervais ◽

Yannick Guari ◽

Sébastien Clément ◽

...

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

Dft Calculations ◽

Powder Diffraction ◽

Solid State Nmr ◽

Molecular Level ◽

Ion Association ◽

Free Base ◽

X Ray ◽

Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

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