“…Density functional theory (DFT) calculations on the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) of various conformations were performed for further support.…”
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“…The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. …”
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“…π-Electron systems of silicon have attracted attention because of their narrow HOMO-LUMO gap and high reactivity, but the structural diversity remains limited. …”
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“…Herein we report the tuning of the intermolecular interactions in monolayer assemblies derived from organothiols of different structures for the creation of nanoelectrode arrays or ensembles with effective mass transport by a molecular-level perforation strategy. The homo- and hetero-intermolecular interactions can be fully controlled, which is demonstrated not only by thermodynamic analysis of the fractional coverage but also by surface infrared reflection absorption and X-ray photoelectron spectroscopic characterizations. …”
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“…The synthesis, characterization, and theoretical analysis of meridional americium tribromide tris(tricyclohexylphosphine oxide), mer-AmBr3(OPcy3)3, has been achieved and is compared with its early lanthanide (La to Nd) analogs. The data show that homo trans ligands display significantly shorter bonds than the cis or hetero trans ligands. …”
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“…In addition, DFT calculations revealed the favorable reaction pathway and that the bidentate acetylacetonate ligand of the copper intermediate plays an important role in inhibiting the homo-coupling of the alkyne.…”
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“…Together with the analysis of aromaticity, the influence of the zigzag edge on the π-conjugation pathway and HOMO–LUMO gaps of the three isomers were investigated.…”
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“…Upon light irradiation, the obtained Azo-UPy motif is capable of unlocking/locking the partial H-bonding sites of the UPy unit, leading to photoswitching between homo- and heteroquadruple hydrogen-bonded dimers, which has been further applied for the fabrication of novel tunable hydrogen bonded supramolecular systems. …”
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“…Different NMR parameters are used for the assignment of the relative configuration: NOE/ROE, homo- and heteronuclear J couplings as well as anisotropic parameters. …”
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“…The computer calculation suggests that the highest occupied molecular orbital (HOMO) energy levels could be lowered by electronic interaction through spatially-separated HOMOs of 5AP. …”
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“…The electron absorption and luminescence spectra were measured and discussed in terms of the calculated singlet, triplet, HOMO, and LUMO electron energies. The Stokes shift derived from the optical spectra was 20,915 cm(−1).…”
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“…An aspartame-based AB-type diketopiperazine monomer, cyclo(l-aspartyl-4-amino-l-phenylalanyl) (ADKP), was synthesized and subsequently utilized in the polycondensation of homo-polyamides with high molecular weights. By using various amino acids, dicarboxylic acids, and diamines, random DKP-based copolymers were also synthesized. …”
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“…The twisting D–π–A architecture promotes the partial separation of HOMO and LUMO, leading to an enhanced % CT component, and the anthracene moiety in CAPI and CCAPI increases the conjugation length, leading to an enhanced % LE component. …”
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“…It has been shown that macromolecules of poly(methacryloyloxyethyl phosphorylcholine) can form hydrogen bonded interpolymer complexes with homo- and copolymers of carboxylic acids and with poly(vinylphosphonic) acid in aqueous solutions. …”
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“…DFT and TD DFT calculations revealed that the lowest excited state (S(1)) of these compounds is populated via HOMO →LUMO π-π * transition. Furthermore, the synthesized compounds behaved as weak bases and their emission spectra showed substantial changes upon protonation. …”
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“…Incorporating N-phenyl groups effectively healed the brittleness of the poly(benzimidazole imide)s (PBIIs) derived from pyromellitic dianhydride (PMDA), and the resultant homo- and copoly(benzimidazole imide)s displayed an outstandingly high glass transition temperature (T(g) > 450 °C) and a low coefficient of thermal expansion (CTE < 10 ppm K(−1)). …”
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“…Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. …”
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“…Thermodynamical parameters, NBO analysis data and HOMO/LUMO images for this compound are presented, too. …”
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“…Subsequently, DFT calculations were employed to explore the bond length, bond energy, and HOMO–LUMO energy gap of catechin, which confirmed the above-mentioned mechanism. …”
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“…Three functional groups, namely (–CH(3), –OH and –COOH) are investigated using the first principles calculations based on the density functional, time-dependent density functional and many-body perturbation theories. Both the HOMO–LUMO energy gap, the optical absorption and the photoluminescence are clearly modulated upon functionalization compared to the H-passivated counterparts. …”
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