Quantum-chemical and molecular-mechanic calculation of the structure of saturated acyclic hydrocarbons

1986 ◽  
Vol 35 (3) ◽  
pp. 533-542
Author(s):  
A. I. Ioffe ◽  
V. A. Svyatkin ◽  
O. M. Nefedov
Keyword(s):  
Quantum Chemical ◽  
Molecular Mechanic ◽  
Mechanic Calculation ◽  
Acyclic Hydrocarbons ◽  
Molecular Mechanic Calculation

scholarly journals Synthesis, Characterization of a New Polyacrylic Acid Superabsorbent, Some Heavy Metal Ion Sorption, the Adsorption Isotherms, and Quantum Chemical Investigation

Materials ◽  
2020 ◽  
Vol 13 (19) ◽  
pp. 4390
Author(s):  
Sevil Savaskan Yilmaz ◽  
Nuri Yildirim ◽  
Murat Misir ◽  
Yasin Misirlioglu ◽  
Emre Celik
Keyword(s):  
Heavy Metal ◽  
Quantum Chemical ◽  
Metal Ion ◽  
Molecular Mechanic ◽  
Ion Concentration ◽  
Heavy Metal Ion ◽  
Competitive Sorption ◽  
Cross Linker ◽  
The Cross

Poly(acrylic acid/Kryptofix 23-Dimethacrylate) superabsorbent polymer [P (AA/Kry23-DM) SAP] was synthesized by solution polymerization to remove Co, Ni, Cu, Cd, Mn, Zn, Pb, Cr, and Fe ions in water and improve the quality of the water. Kry23-DM cross-linker (1,4,7,13,16-Pentaoxa-10,19 diazo cyclohexene icosane di methacrylate) was synthesized using Kry23 and methacryloyl chloride. The characterization of the molecules was done by FTIR, TGA, DSC, and SEM techniques. The effects of parameters such as pH, concentration, and the metal ion interaction on the heavy metal ions uptaking of SAP was investigated. It was observed that P (AA/Kry23-DM) SAP has maximum water absorption, and the absorption increases with the pH increase. Adsorption rates and sorption capacity, desorption ratios, competitive sorption (qcs), and distribution coefficient (log D) of P(AA/Kry23-DM) SAP were studied as a function of time and pH with the heavy metal ion concentration. Langmuir and Freundlich isotherms of the P (AA/Kry23-DM) SAP were investigated to verify the metal uptake. Molecular mechanic (MM2), Assisted Model Building with Energy Refinement (AMBER), and optimized potentials for liquid simulations (OPLS) methods. were used in quantum chemical calculations for the conformational analysis of the cross-linker and the SAP. ΔH0f calculations of the cross-linker and the superabsorbent were made using Austin Model 1(AM1) method.

In silico investigations of alginate biopolymer on the Fe (110), Cu (111), Al (111) and Sn (001) surfaces in acidic media: Quantum chemical and molecular mechanic calculations

2020 ◽  
Vol 312 ◽  
pp. 113479 ◽  
Author(s):  
Rachid Oukhrib ◽  
Brahim El Ibrahimi ◽  
Hicham Abou Oualid ◽  
Youness Abdellaoui ◽  
Souad El Issami ◽  
...  
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Molecular Mechanic ◽  
Acidic Media

Absolute configuration of natural products through quantum chemical calculation of CD spectra-selected examples

Planta Medica ◽  
2012 ◽  
Vol 78 (11) ◽  
Author(s):  
SN Ebrahimi ◽  
M Smiesko ◽  
J Zaugg ◽  
M Hamburger
Keyword(s):  
Natural Products ◽  
Absolute Configuration ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Cd Spectra

Quantum chemical modeling of the olefin oxidation in the triplet state

2015 ◽  
Author(s):  
Sergey Plehovitch ◽  
Yuri Minasyan ◽  
Sergei Zelentsov
Keyword(s):  
Triplet State ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Olefin Oxidation

Quantum Chemical Studies of Hole Transfer in Liquid Hexane

2017 ◽  
Vol 137 (7) ◽  
pp. 435-441
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
Quantum Chemical ◽  
Hole Transfer ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin
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