Spectroscopic (FT-IR, Raman, 13C and 1H NMR) investigation, molecular orbital calculation and thermal properties of novel piperidine derivative compound by quantum chemical calculation

2019 ◽  
Vol 8 ◽  
pp. 47-56 ◽  
Author(s):  
Nilavanathi Arasu ◽  
P. Samuel Asirvatham ◽  
M. Krishna Priya ◽  
B.K. Revathi
Keyword(s):  
Thermal Properties ◽  
Molecular Orbital ◽  
1H Nmr ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Molecular Orbital Calculation ◽  
Chemical Calculation ◽  
Piperidine Derivative ◽  
Ft Ir

1H NMR study of cation solvation in the mixed solvent dimethylformamide-water

1985 ◽  
Vol 50 (11) ◽  
pp. 2325-2330 ◽  
Author(s):  
Petr Kyselka ◽  
Ivo Sláma
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
1H Nmr ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Mixed Solvent ◽  
Chemical Calculation ◽  
H Nmr ◽  
Nmr Method ◽  
Nmr Study

Solvation effects of Li+, Na+, and Mg2+ on the mixed solvent dimethylformamide-water were investigated by the 1H NMR method. The dependence of the chemical shift of solvent protons on the mixed solvent composition was established for various concentrations of perchlorates. Isosolvation points were determined, and the dependences of charge transfer from solvent to cation on the chemical shift of solvent, as obtained by a quantum chemical calculation, were compared for the systems DMF-Mn+ and DMF-Mn+-H2O.

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

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

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