Results 221 to 230 of about 89,778 (250)
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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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Novel cyclopentadithiophene dimers with small HOMO-LUMO gaps
Synthetic Metals, 2003Cyclopentadithiophene dimers containing 1,3-dioxalane, ketone, or dicyanovinylene as bridging groups showed red-shifted absorption compared to quaterthiophene in their UV-vis-NIR spectra and bridging groups have large influence on the reduction potentials but not on the oxidation potentials.
M. Kozaki +3 more
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Structural, spectral, thermodynamical, NLO, HOMO, LUMO and NBO analysis of fluconazole
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015Fluconazole is an efficient antifungal drug used in the treatment and prevention of superficial and systemic fungal infections. The molecular structure, fundamental vibrational wavenumber and intensity of the vibrational bands are interpreted, aided by density functional theory method.
K, Chandrasekaran, R, Thilak Kumar
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A Modular Access to Divinyldiphosphenes with a Strikingly Small HOMO–LUMO Energy Gap
Chemistry – A European Journal, 2019AbstractThe olefinic C−H bond functionalization of (NHC)CHPh (NHC=IPr=C{(NAr)CH}2 1; SIPr=C{(NAr)CH2}2 2; Ar=2,6‐iPr2C6H3), derived from classical N‐heterocyclic carbenes (NHCs), with PCl3 affords the dichlorovinylphosphanes {(NHC)C(Ph)}PCl2 (NHC=IPr 3, SIPr 4).
Ghadwal, Rajendra +5 more
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From Oligomers to Polymer: Convergence in the HOMO−LUMO Gaps of Conjugated Oligomers
Organic Letters, 2006[Structure: see text] Extrapolation of HOMO-LUMO gaps for pi-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1-0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) pi-conjugated oligomers are used for the extrapolation.
Sanjio S, Zade, Michael, Bendikov
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HOMO–LUMO coupling: the fourth rule for highly effective molecular rectifiers
Nanoscale, 2017Three rules for creating highly effective unimolecular rectifiers that utilize asymmetric anchoring groups have been proposed by Van Dyck and Ratner [Ratner et al., Nano Lett., 2015, 15, 1577-1584]. This study investigates their proposed rectification mechanism in a functionalised azafullerene system (4TPA-C60) and identifies a fourth rule.
Aaron Zhenghui Thong +2 more
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Effect of Substitution on the Optical Properties and HOMO−LUMO Gap of Oligomeric Paraphenylenes
The Journal of Physical Chemistry A, 2010A series of dialkyl amino benzophenone dimers with various alkyl chain lengths is presented. Gaussian B3LYP/6-31G(d) calculations show that the band gap decreases within the dimer series as a function of the donor group efficiency. Theoretical calculations show that the interaction between phenyl-phenyl rings is more important than simple donor ...
Brian D, Koepnick +2 more
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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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An insight to HOMO LUMO aspects in corrosion applications
Canadian Metallurgical Quarterly, 2022H. S. Sujatha, M. Lavanya
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High-rate aqueous zinc-organic battery achieved by lowering HOMO/LUMO of organic cathode
Energy Storage Materials, 2021Ziyi Cao, Dongxiao Xu
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