piperidines and furan

piperidines has been researched along with furan* in 2 studies

Other Studies

2 other study(ies) available for piperidines and furan

Article	Year
Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV-Visible spectral studies and ab initio/DFT calculations. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015, Dec-05, Volume: 151 FT-IR and FT-Raman spectra of 3-pentyl-2,6-di(furan-2-yl) piperidin-4-one (3-PFPO) were recorded in the solid phase. The structural and spectroscopic analyses of 3-PFPO were made by using B3LYP/HF level with 6-311++G(d, p) basis set. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Comparison of the observed fundamental vibrational frequencies of 3-PFPO with calculated results by HF and DFT methods indicates that B3LYP is superior to HF method for molecular vibrational problems. The electronic properties such as excitation energies, oscillator strength, wavelengths and HOMO-LUMO energies were obtained by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E((2))) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen, oxygen and hydrogen were calculated using B3LYP/6-311++G(d, p) level theory. Moreover, thermodynamic properties (heat capacities, entropy and enthalpy) of the title compound at different temperatures were calculated in gas phase. Topics: Chemistry Techniques, Synthetic; Entropy; Furans; Hydrogen; Models, Molecular; Oxygen; Piperidines; Piperidones; Quantum Theory; Spectrophotometry, Ultraviolet; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Static Electricity; Thermodynamics	2015
Furanyl cyclic amines: a diastereoselective synthesis of 2,6-syn-disubstituted piperidines under thermodynamic control. Organic & biomolecular chemistry, 2012, Mar-28, Volume: 10, Issue:12 Utilising the propensity of the 2-furanyl group to facilitate equilibration of an adjacent tosylamide chiral centre, a diastereoselective route to 2,6-syn-piperidines was developed that proceeds with high levels of thermodynamic stereocontrol. X-ray crystallography structures suggest that, as seen in similar systems, pseudo-allylic strain between the N-tosyl group and the substituents at the 2 and 6 positions dominates stereochemical preference, overriding 1,3 diaxial interactions. Topics: Amines; Furans; Models, Molecular; Molecular Structure; Piperidines; Stereoisomerism; Thermodynamics	2012

Article

Year

Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV-Visible spectral studies and ab initio/DFT calculations.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015, Dec-05, Volume: 151

FT-IR and FT-Raman spectra of 3-pentyl-2,6-di(furan-2-yl) piperidin-4-one (3-PFPO) were recorded in the solid phase. The structural and spectroscopic analyses of 3-PFPO were made by using B3LYP/HF level with 6-311++G(d, p) basis set. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Comparison of the observed fundamental vibrational frequencies of 3-PFPO with calculated results by HF and DFT methods indicates that B3LYP is superior to HF method for molecular vibrational problems. The electronic properties such as excitation energies, oscillator strength, wavelengths and HOMO-LUMO energies were obtained by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E((2))) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen, oxygen and hydrogen were calculated using B3LYP/6-311++G(d, p) level theory. Moreover, thermodynamic properties (heat capacities, entropy and enthalpy) of the title compound at different temperatures were calculated in gas phase.

Topics: Chemistry Techniques, Synthetic; Entropy; Furans; Hydrogen; Models, Molecular; Oxygen; Piperidines; Piperidones; Quantum Theory; Spectrophotometry, Ultraviolet; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Static Electricity; Thermodynamics

2015

Furanyl cyclic amines: a diastereoselective synthesis of 2,6-syn-disubstituted piperidines under thermodynamic control.

Organic & biomolecular chemistry, 2012, Mar-28, Volume: 10, Issue:12

Utilising the propensity of the 2-furanyl group to facilitate equilibration of an adjacent tosylamide chiral centre, a diastereoselective route to 2,6-syn-piperidines was developed that proceeds with high levels of thermodynamic stereocontrol. X-ray crystallography structures suggest that, as seen in similar systems, pseudo-allylic strain between the N-tosyl group and the substituents at the 2 and 6 positions dominates stereochemical preference, overriding 1,3 diaxial interactions.

Topics: Amines; Furans; Models, Molecular; Molecular Structure; Piperidines; Stereoisomerism; Thermodynamics

2012