Complexation of Bi(iii) with 3-mercaptopropionic acid in aqueous solutions: a combined experimental and theoretical study

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 52384-52392 ◽  
Author(s):  
A. I. Petrov ◽  
I. D. Dergachev ◽  
S. V. Trubina ◽  
S. B. Erenburg ◽  
M. A. Lutoshkin ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Theoretical Investigation ◽  
Coordination Mode ◽  
Theoretical Study ◽  
Mercaptopropionic Acid

The coordination mode for interactions between Bi(iii) and 3-mercaptopropionic acid has been established by combined experimental and theoretical investigation.

scholarly journals Theoretical study on the reaction of triallyl isocyanurate in the UV radiation cross-linking of polyethylene

RSC Advances ◽  
2017 ◽  
Vol 7 (59) ◽  
pp. 37095-37104 ◽  
Author(s):  
Hong Zhao ◽  
Junqi Chen ◽  
Hui Zhang ◽  
Yan Shang ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Uv Radiation ◽  
Theoretical Investigation ◽  
High Voltage ◽  
Energy Surface ◽  
Theoretical Study ◽  
Cross Linking ◽  
Surface Information ◽  
Reaction Potential

Herein, a theoretical investigation on the reaction potential energy surface information of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene is conducted at the B3LYP/6-311+G(d,p) level for the production of high voltage cable insulation materials.

Theoretical study of the peroxidation of chlorophenols in gas phase and aqueous solutions

2009 ◽  
Vol 916 (1-3) ◽  
pp. 86-90 ◽  
Author(s):  
Haiyan Wu ◽  
Congcong Cui ◽  
Qijun Song ◽  
Haijun Wang ◽  
Aiping Wu
Keyword(s):  
Aqueous Solutions ◽  
Gas Phase ◽  
Theoretical Study

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

2013 ◽  
Vol 132 (10) ◽  
Author(s):  
Rute Barata-Morgado ◽  
M. Luz Sánchez ◽  
Ignacio Fdez. Galván ◽  
José C. Corchado ◽  
M. Elena Martín ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Gas Phase ◽  
Conformational Equilibrium ◽  
Theoretical Study ◽  
Dilute Aqueous Solutions

scholarly journals Theoretical study on the ionization of aniline in aqueous solutions

2013 ◽  
Vol 584 ◽  
pp. 103-107 ◽  
Author(s):  
Yoshihiro Matsumura ◽  
Kenji Iida ◽  
Hirofumi Sato
Keyword(s):  
Aqueous Solutions ◽  
Theoretical Study

Theoretical Study of Firefly Luciferin pKaValues-Relative Absorption Intensity in Aqueous Solutions

2013 ◽  
Vol 89 (3) ◽  
pp. 571-578 ◽  
Author(s):  
Miyabi Hiyama ◽  
Hidefumi Akiyama ◽  
Kenta Yamada ◽  
Nobuaki Koga
Keyword(s):  
Aqueous Solutions ◽  
Theoretical Study ◽  
Absorption Intensity ◽  
Relative Absorption ◽  
Firefly Luciferin

Influence of the Profile Radius of the Deforming Roller on the Limit Degree of Deformation in the Process of Flow Forming

2019 ◽  
Vol 946 ◽  
pp. 800-806
Author(s):  
Andrey A. Udalov ◽  
Aleksander V. Udalov ◽  
Sergey V. Parshin
Keyword(s):  
Experimental Data ◽  
Theoretical Investigation ◽  
Theoretical Study ◽  
Initial Thickness ◽  
Flow Forming ◽  
Degree Of Deformation ◽  
Engineering Technique ◽  
Good Agreement

A theoretical investigation of the influence of the profile radius of the deforming roller on the limiting degrees of deformation in the process of flow forming is performed. Analytical and graphical dependencies allowing to determine the limiting degrees of deformation are obtained depending on the ratio of the profile radius of the roller to the initial thickness of the workpiece wall. The main practical ways of using the obtained dependences are considered. The results of the theoretical study are in good agreement with the known experimental data. The developed engineering technique can be used in designing the process of flow forming of cylindrical blanks by a torus roller.

Decomposition of the binuclear nitrosyl iron complex with thiosulfato ligands in aqueous solutions: Experimental and theoretical study

2020 ◽  
Vol 502 ◽  
pp. 119369
Author(s):  
Olesya V. Pokidova ◽  
Nina S. Emel'yanova ◽  
Boris L. Psikha ◽  
Alexander V. Kulikov ◽  
Bogdan A. Tretyakov ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Theoretical Study ◽  
Iron Complex ◽  
Nitrosyl Iron Complex

Application of a multipole potential in a theoretical investigation of collision cross-sections for ions with linear molecules

1970 ◽  
Vol 318 (1532) ◽  
pp. 107-118 ◽  
Keyword(s):  
Large Deviations ◽  
Angular Dependence ◽  
Theoretical Investigation ◽  
Cross Sections ◽  
Theoretical Study ◽  
Multipole Expansion ◽  
Rotational State ◽  
Experimental Results ◽  
Linear Molecules ◽  
The Cross

A theoretical study has been made of the effects of permanent dipoles and quadrupoles on the cross-sections of ion-neutral collisions. The angular dependence of the multipole potential is investigated and its implications regarding experimental results are described. Anisotropy in the polarizability as it influences cross-sections has also been studied. For linear molecules the theory indicates that large deviations from the cross-sections predicted by a simple Langevin treatment will be visible if the neutral is selected according to its rotational state, but that 'bulk' experiments will only be weakly affected by the presence of angle dependent terms in the multipole expansion.

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