Results 271 to 280 of about 27,503 (307)
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Tuning the HOMO–LUMO gap of donor-substituted benzothiazoles
Tetrahedron Letters, 2014A series of push–pull benzothiazoles were designed and synthesized by the Pd-catalyzed Sonogashira cross-coupling and [2+2] cycloaddition–retroelectrocyclization reactions. The photonic and electrochemical properties of these systems exhibit strong donor–acceptor interaction.
Prabhat Gautam +2 more
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Weighted HOMO-LUMO energy separations of properly closed-shell fullerene isomers
Journal of Molecular Graphics and Modelling, 2001The HOMO-LUMO energy separation has been used as an index of kinetic stability for fullerenes. However, its utility is rather limited, in that a larger fullerene molecule in general has a smaller HOMO-LUMO energy separation even if it is kinetically stable.
J, Aihara, M, Yoshida
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Spectroscopic properties, NLO, HOMO–LUMO and NBO analysis of 2,5-Lutidine
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012In this work, FT-IR and FT-Raman spectra of 2,5-Lutidine (C(7)H(9)N) have been reported in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, vibrational wavenumbers and intensity of the vibrational bands.
M, Govindarajan, M, Karabacak
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Tuning the Homo–Lumo Gap in Π-Bridged Bis(Phosphaalkenes)
Phosphorus, Sulfur, and Silicon and the Related Elements, 2013Abstract The HOMO–LUMO gap in a series of π-bridged bis(phosphaalkenes) is investigated by theoretical methods. The deshielding of the experimental 31P-NMR chemical shifts of a selection of these compounds does not correlate with a decrease of their calculated HOMO–LUMO gaps.
Andreas Orthaber, Rudolf Pietschnig
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Paratropicity and antiaromaticity: role of the homo-lumo energy gap
Tetrahedron, 1985Abstract Doubly charged systems derived from fused benzenoid polycycles reveal an unquenched delocalization of 4 n π-electrons and hence are predicted to possess antiaromatic character. The magnitude of the paratropic 1 H NMR chemical shifts, due solely to the paramagnetic secondary field sustained in these species, was found to depend linearly upon
Abraham Minsky +2 more
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Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception
Energy & Environmental Science, 2018Electrolyte stability is governed by its oxidation and reduction potentials, not by the energy levels of its HOMO and LUMO.
Pekka Peljo, Hubert H. Girault
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Molecular structure, vibrational spectroscopy, NBO and HOMO, LUMO studies of o-methoxybenzonitrile
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015In the present study, the FT-IR and FT-Raman spectra of o-methoxybenzonitrile (O-MBN) have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The fundamental modes of vibrational frequencies of O-MBN are assigned. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman ...
M, Elanthiraiyan +2 more
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MIS FTALOSIANIN KOMPLEKSIDAGI IZOINDOL LIGANDINING HOMO-LUMO TAHLILI
Ligand molekulasining elektron zichligi taqsimoti, HOMO-LUMO energiya oralig‘i, dipol momenti, elektrostatik potensial yuzalari hamda reaktivlik indekslari aniqlanib, ularning kompleksning umumiy barqarorligiga ta’siri tahlil etildi. Tadqiqot natijalari mis ionining koordinatsion muhitdagi elektronik roli va ligand bilan o‘zaro ta’sirini chuqur ...SHUKUROV, DILMUROD +2 more
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DFT calculations reveal pronounced HOMO–LUMO spatial separation in polypyrrole–nanodiamond systems
Physical Chemistry Chemical Physics, 2019Spatial separation and variable energy gap between the HOMO and LUMO at the polypyrrole–nanodiamond interface were calculated by DFT.
Petra Matunová +2 more
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Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends
The Journal of Chemical Physics, 2015The electronic structure of [6,6]-phenyl C61 butyric acid methyl ester (PCBM), poly(3-hexylthiophene) (P3HT), and P3HT/PCBM blends is studied using soft X-ray emission and absorption spectroscopy and density functional theory calculations. We find that annealing reduces the HOMO-LUMO gap of P3HT and P3HT/PCBM blends, whereas annealing has little effect
John A. McLeod +6 more
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