Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4)

The article presents the results of a theoretical study of the influence processes of the developed digital technologies and the activities of enterprises and organizations on the changing role of man in labor and their social improvement. The necessity of a balanced and consistent approach to create conditions for the use of digital technologies in practical activities and determining the con- sequences not only in enterprises and organizations, but also in the conscious behavior and social realities of all workers, without exception, is substantiated. The main directions of the development of digital technologies are determined, involving the wide participation of workers in their use in enterprises and organizations.

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DFT study on the hydrolysis of metsulfuron-methyl: A sulfonylurea herbicide

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633618500505 ◽

2018 ◽

Vol 17 (08) ◽

pp. 1850050 ◽

Cited By ~ 1

Author(s):

Qiuhan Luo ◽

Gang Li ◽

Junping Xiao ◽

Chunhui Yin ◽

Yahui He ◽

...

Keyword(s):

Free Energy ◽

Water Molecule ◽

Carbonyl Group ◽

Energy Barrier ◽

Density Functional ◽

Free Energy Barrier ◽

Functional Theory ◽

Metsulfuron Methyl ◽

Catalytic Role ◽

Hydrolysis Of

Sulfonylureas are an important group of herbicides widely used for a range of weeds and grasses control particularly in cereals. However, some of them tend to persist for years in environments. Hydrolysis is the primary pathway for their degradation. To understand the hydrolysis behavior of sulfonylurea herbicides, the hydrolysis mechanism of metsulfuron-methyl, a typical sulfonylurea, was investigated using density functional theory (DFT) at the B3LYP/6-31[Formula: see text]G(d,p) level. The hydrolysis of metsulfuron-methyl resembles nucleophilic substitution by a water molecule attacking the carbonyl group from aryl side (pathway a) or from heterocycle side (pathway b). In the direct hydrolysis, the carbonyl group is directly attacked by one water molecule to form benzene sulfonamide or heterocyclic amine; the free energy barrier is about 52–58[Formula: see text]kcal[Formula: see text]mol[Formula: see text]. In the autocatalytic hydrolysis, with the second water molecule acting as a catalyst, the free energy barrier, which is about 43–45[Formula: see text]kcal[Formula: see text]mol[Formula: see text], is remarkably reduced by about 11[Formula: see text]kcal[Formula: see text]mol[Formula: see text]. It is obvious that water molecules play a significant catalytic role during the hydrolysis of sulfonylureas.

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The Role of La2O3 in Enhancement the Radiation Shielding Efficiency of the Tellurite Glasses: Monte-Carlo Simulation and Theoretical Study

Materials ◽

10.3390/ma14143913 ◽

2021 ◽

Vol 14 (14) ◽

pp. 3913

Author(s):

Aljawhara H. Almuqrin ◽

Mohamed Hanfi ◽

K. G. Mahmoud ◽

M. I. Sayyed ◽

Hanan Al-Ghamdi ◽

...

Keyword(s):

Monte Carlo Simulation ◽

Theoretical Study ◽

Radiation Shielding ◽

Photon Flux ◽

Transmission Factor ◽

Tellurite Glasses ◽

Attenuation Coefficients ◽

Binary Glass ◽

Buildup Factors

The radiation shielding competence was examined for a binary glass system xLa2O3 + (1 − x) TeO2 where x = 5, 7, 10, 15, and 20 mol% using MCNP-5 code. The linear attenuation coefficients (LACs) of the glasses were evaluated, and it was found that LT20 glass has the greatest LAC, while LT5 had the least LAC. The transmission factor (TF) of the glasses was evaluated against thicknesses at various selected energies and was observed to greatly decrease with increasing thickness; for example, at 1.332 MeV, the TF of the LT5 glass decreased from 0.76 to 0.25 as the thickness increased from 1 to 5 cm. The equivalent atomic number (Zeq) of the glasses gradually increased with increasing photon energy above 0.1 MeV, with the maximum values observed at around 1 MeV. The buildup factors were determined to evaluate the accumulation of photon flux, and it was found that the maximum values for both can be seen at around 0.8 MeV. This research concluded that LT20 has the greatest potential in radiation shielding applications out of the investigated glasses due to the glass having the most desirable parameters.

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