Results 241 to 250 of about 149,392 (288)
Imaging tip-induced isomerization of naphthalene and azulene moieties.
Chem Commun (Camb)Deyerling J +7 more
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Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception
Energy & Environmental Science, 2018 Electrolyte 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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Polyenes with maximum HOMO–LUMO gap
Chemical Physics Letters, 2001 Abstract On the basis of a variable neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic π system of maximum HOMO–LUMO gap is a `comb' in which each vertex of a backbone carries a single pendant edge.
Fowler P. W. +3 more
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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.
Mehmet Karabacak, M Govindarajan
exaly +3 more sources
Linking the HOMO-LUMO gap to torsional disorder in P3HT/PCBM blends
The Journal of Chemical Physics, 2015 The 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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Absence of HOMO/LUMO Transition in Charge-Transfer Complexes of Thienoacenes
The Journal of Physical Chemistry A, 2021In charge-transfer complexes, transition from the donor highest occupied molecular orbital (HOMO) to the acceptor lowest unoccupied molecular orbital (LUMO) gives the charge-transfer absorption. However, in tetracyanoquinodimethane (TCNQ) complexes of thienoacenes, comparison of the observed and calculated charge-transfer absorption demonstrates that ...
Yu Kato +2 more
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Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?
Journal of Molecular Modeling, 2021A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact sensitivity, there have been numerous attempts to correlate it with some molecular or crystal property or ...
Peter, Politzer, Jane S, Murray
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