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Wyświetlanie 1-10 z 12
Tytuł:
A comparative picture of structural and electrochemical properties of fluorinated liquid crystals - a theoretical study
Autorzy:
Prasad, S.
Ojha, D.
Tematy:
HOMO
LUMO
phase stability
oscillator strength
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Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:
https://bibliotekanauki.pl/articles/1055084.pdf  Link otwiera się w nowym oknie
Opis:
A comparative picture of structural and electrochemical properties of fluorinated liquid crystals viz. p-phenylene-4-methoxybenzoate-4-trifluoromethylbenzoate (FLUORO1), and 4-propyloxyphenyl-4-(4-trifluoromethyl benzoyloxy) benzoate (FLUORO2) have been studied. The structure of liquid crystals have been optimized by the density functional B3LYP with 6-31 + G(d) basis set using crystallographic geometry as input. Molecular charge distribution, and phase stability of these molecules have been analyzed based on the Mulliken, and Loewdin population analysis. The electronic absorption spectra of molecules have been simulated by employing the density functional theory method. The effects of substituted groups on electrochemical properties such as highly occupied molecular orbital, lowly unoccupied molecular orbital energies, and energy gap (E_{g}) have been investigated. It has been observed that substitution of additional alkyl groups leads to prominent decrement in electrochemical properties.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Microwave Synthesis, spectroscopic characterization and DFT investigation of 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one derivatives
Autorzy:
Rosy, P. Jacquline
Kalyanasundaram, S.
Santhanalakshmi, K.
Muthukumar, S.
Tematy:
2-arylthiazolidine
FT-IR
HOMO–LUMO
hyperpolarizability
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Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Powiązania:
https://bibliotekanauki.pl/articles/1182446.pdf  Link otwiera się w nowym oknie
Opis:
A series of some novel 4-(4-(2-(4-substitutedphenyl)-4-oxothiazolidin-3-yl)benzyl)oxazolidin-2-one (6-10) derivatives were designed and synthesized under microwave irradiation. The synthesized compound was purified by crystallization using ethanol. The structure of the synthesized compound was assigned on the basis of the spectral data. IR spectrum showed the expected absorption frequencies and signals of this compound. To identify the stable structure, conformational analysis was performed using B3LYP/6-31 G(d,p) level of calculation. For the stable conformer the bond parameters were calculated by the same basis set. Results obtained at this level of theory were used for a detailed interpretation of the FT-IR spectra. The energy gap of the molecule was found using HOMO and LUMO calculation. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculations. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, Geometry optimization, Mulliken, MEP, HOMO-LUMO and NLO properties of 2-aryl-3-(2,6-diisopropylphenyl)thiazolidin-4-one based on DFT calculations
Autorzy:
Rameshkumar, R.
Santhi, N.
Tematy:
FT-IR
HOMO–LUMO
Thiazolidin-4-one
hyperpolarizability
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Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Powiązania:
https://bibliotekanauki.pl/articles/1178248.pdf  Link otwiera się w nowym oknie
Opis:
A novel compounds 2-(substitutedphenyl)-3-(2,6-diisopropylphenyl)thiazolidin-4-one (8-12) were synthesized and characterized with the aid of spectral techniques. The molecular geometry of synthesized compound was calculated in the ground state by density functional theory (DFT/B3LYP) using 6-31G(d,p) basis set. The Mulliken and MEP analyses confirm the reactive sites in the designed compounds. The calculated HOMO and LUMO energies were used to analyze the charge transfer within the molecule. The electrical dipole moment (μ) and first hyperpolarizability (βo) values have been computed using DFT/B3LYP method. The higher first order hyperpolarizability of 12 found to be 1.20 x10-30 esu indicating its use as non-linear optical (NLO) material.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, spectral characterization (FT-IR and NMR) and DFT (Molecular structure, HOMO-LUMO, NLO) computational studies on some novel (E)-N-phenyl-3,5-dichloropyridin-4-amine and its derivatives
Autorzy:
Prabhakaran, N. R.
Palanivel, C.
Tematy:
Schiff base
DFT
HOMO-LUMO
Mulliken Charge
MEP
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Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Powiązania:
https://bibliotekanauki.pl/articles/1192697.pdf  Link otwiera się w nowym oknie
Opis:
A new series of Schiff bases were synthesized for the first time by the condensation of substituted aldehyde and 3,5-dichloropyridin-4-amine in ethanol (1:1). The structure of Schiff bases were experimentally characterized by using IR and 1H NMR spectroscopic methods. The structural and vibrational properties of the studied molecules were investigated theoretically by performing density functional theory (DFT) to access reliable results to the experimental values and the calculation results showed good agreement with the experimental ones. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Atomic charges and molecular electrostatic potential (MEP) have been calculated at the B3LYP method and standard 6-31G(d,p) basis set starting from optimized geometry.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis of 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazoles and their FT-IR, NMR, Mulliken, MEP, HOMO-LUMO and NLO
Autorzy:
Rajalakshmi, C.
Santhi, N.
Tematy:
1
3
4-oxadiazoles
FT-IR
HOMO–LUMO
hyperpolarizability
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Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Powiązania:
https://bibliotekanauki.pl/articles/1177905.pdf  Link otwiera się w nowym oknie
Opis:
A series of novel 2-(5-bromo-2-(2,2,2-trifluoroethoxy)phenyl)-5-aryl-1,3,4-oxadiazole (3a-e) were synthesized and confirmed by spectral analyses. The optimized structure with their bonding aspects and vibrational frequencies of the same have been examined utilizing DFT-B3LYP technique with a basis set 6-31G(d,p). In the optimized structures of compounds 3a-e, the bond lengths and bond angles are in accord with their corresponding reported analogous. The vibrational frequencies resulted from experimental as well as theoretical are in well accord with each other. Furthermore, Mulliken charge and MEP analyses of the compound have been calculated in order to get insight into the compound. The quantum chemical descriptors such as HOMO and LUMO energies were used to analyze the charge transfer within the molecule. In addition, the results of polarizabilities, first order hyperpolarizabilities and dipole moment of title compounds imply that these could be utilized for the preparation of NLO crystals.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Computational characterization of (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine compound
Autorzy:
Premalatha, R.
Santhi, N.
Tematy:
DFT
HOMO-LUMO and NBO
IR and Raman spectra
Schiff base
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Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Powiązania:
https://bibliotekanauki.pl/articles/1179594.pdf  Link otwiera się w nowym oknie
Opis:
Schiff bases are aldehyde- or ketone-like compounds in which the carbonyl group is replaced by an imine or azomethine group. In this work, (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine have been synthesized and characterized by IR, 1H and 13C NMR spectral studies. Density functional theory (DFT) has been used to optimize geometrical parameters, atomic charges, vibrational wavenumbers and intensity of vibrational bands. The molecular properties HOMO-LUMO, NBO were calculated using B3LYP/6-311G (d, p) basis set. The polarizability and first order hyperpolariza-bility of the title Compound was calculated and interpreted.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
FT-IR, FT-Raman, NMR and U-V Spectral investigation: Computation of vibrational frequency, chemical shifts and electronic structure calculations of 1-bromo-4-nitrobenzene
Autorzy:
Shakila, G.
Saleem, H.
Sundaraganesan, N.
Tematy:
DFT
FT-IR
FT-Raman
HOMO-LUMO and MEP
NMR
UV analysis
Pokaż więcej
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Powiązania:
https://bibliotekanauki.pl/articles/1178760.pdf  Link otwiera się w nowym oknie
Opis:
The FT-IR and FT-Raman spectra of 1-bromo-4-nitrobenzene (1B4NB) have been recorded in the range 400-4000 cm-1 and 100-4000 cm-1 respectively. Also the NMR and UV-VIS spectra of 1B4NB have been recorded and analyzed. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands are investigated and interpreted theoretically with the use of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with basis sets 6-31+G(d,p) and 6-311++G(d,p). The vibrational wave number assignments were made from potential energy distribution (PED) calculations using Veda program. The simulated vibrational spectra of the molecule show excellent agreement with the experimental spectra. The hyper conjugative interaction energy (E)2 and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using UV-Visible analysis of the title molecule with B3LYP/6-311++G (d,p) level of basis set. The microscopic Non-linear optical behavior, the molecular electrostatic potential (MEP), chemical descriptors and thermo dynamical properties of the title compound were also calculated. In addition, the 1H and 13C NMR chemical shifts values of 1B4NB in the ground state for B3LYP/ 6-311++G (d,p) basis set were also calculated using Gauge independent atomic orbital (GIAO) method.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis and multifaceted exploration of 4-phenylpiperidin-4-ol substituted pyrazole: photophysical insights with biological activity
Autorzy:
Al-Hazmi, Ghaferah H.
Marrakkur, Vidyagayatri
Naik, Lohit
Refat, Moamen S.
Tematy:
pyrazolones
in-vitro biological activity
in-silico biological activity
HOMO-LUMO
Highest Occupied Molecular Orbital
Pokaż więcej
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Powiązania:
https://bibliotekanauki.pl/articles/59124230.pdf  Link otwiera się w nowym oknie
Opis:
In this study, we successfully synthesized a pyrazole derivative, specifi cally 4-phenylpiperidin-4-ol substituted pyrazole (CHP), through the reaction of Grignard reagents in combination with pyrazole. This newly synthesized molecule was subjected to a comprehensive evaluation for both its photophysical and biological applications. Notably, CHP exhibited promising invitro antifungal and antibacterial activities, primarily attributed to the presence of the 4-phenylpiperidin-4-ol moiety and resulting component contributed to an enhanced absorption rate of lipids, thereby improving the pharmacological activity of CHP. This correlation between structure and function was further supported by the outcomes of structure-activity relationship studies. Additionally, we conducted in silico studies to examine the molecular interactions of the synthesized molecule with key proteins, including DNA Gyrase, Lanosterol 14 α-demethylase, and KEAP1-NRF2. The results unveiled robust binding interactions at specific sites within these proteins, indicating potential therapeutic relevance. Furthermore, the photophysical properties of the synthesized compounds were thoroughly investigated using the ab-initio technique. This involved the determination of ground state optimization and HOMO-LUMO energy levels, all calculated with the DFT-B3LYP-6-31G(d) basis set. The assessment of the theoretically estimated HOMO-LUMO value provided insights into the global chemical reactivity descriptors, revealing that the synthesized molecule boasts a highly electronegative and electrophilic index. Taken together, our findings suggest that pyrazole derivatives with 4-phenylpiperidin-4-ol substitutions exhibit promising applications in both photophysical and biological contexts.
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-10 z 12

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