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FT-IR, FT-Raman, and computational calculations of 4-chloro-2-(3-chlorophenyl carbamoyl)phenyl acetate
codes and the normal modes are assigned by potential energy distribution (PED) calculations. Optimized geometrical parameters of the title compound are in agreement......
FR - Farmakologie a lékárnická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate
FT-IR and FT-Raman spectra of 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate were recorded and analyzed. The vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using the Gaussian03 set of quantum chemistr...
FR - Farmakologie a lékárnická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid
Gaussian09 software package. DFT/B3LYP, B3PW91 calculations have been done using 6-31G (PED) calculations. The calculated first hyperpolarizability is comparable. MEP predicts the most reactive part in th...
FR - Farmakologie a lékárnická chemie
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene
density functional theory (DFT) method together with the 6-31++G(d,p) basis set energy distribution (PED) and the thermodynamics functions, the highest occupied. Calculations were carried out employed for three different c...
BO - Biofyzika
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate
The Fourier transform Raman and Fourier transform infrared spectra of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate were studied. Optimezed geometrical parameters of the compound are in agreement with similar reported stuctures....
FR - Farmakologie a lékárnická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Vibrational investigation of 1-cyclopentylpiperazine: A combined experimental and theoretical study
functional theory (DFT) method together with 6-31++G (d, p) basis set. On the basis of potential energy distribution (PED) reliable vibrational assignments have been made and LUMO) of 1cppp have been predicted. Calculations
BO - Biofyzika
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Infrared and Raman spectra, conformational stability and vibrational assignment of 1-formylpiperazine
theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are carried out with the possible six confor...
BO - Biofyzika
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Definitions of Positive Energy Districts: A Review of the Status Quo and Challenges
of PED boundaries, the method for calculating energy balance, the scope of non-energy matters and the assessment of qualitative requirements. As the PED definitionsThis paper presents an overview of PED definition...
Energy and fuels
- 2021 •
- D •
- Link
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D - Stať ve sborníku
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Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study
-Yang-Parr (B3LYP) density functional theory (DFT) method together with the 6-31++G on the basis of potential energy distribution (PED) and the thermodynamics functions been predicted. Calculations have been carried out wit...
BO - Biofyzika
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
A joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectra
) have been examined by density functional theory (DFT), with the Becke-3-Lee-Yang surface (PES) and potential energy distribution (PED) analyses, respectively......
BO - Biofyzika
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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