The demonstration of reversible lithium insertion into oxide hosts1!4 has made the advent of the Liþ-ion battery possible. However, the organic liquid-carbonate electrolytes used have an energy gap (Eg) between their lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) located between 1.1 V and 4.3 V versus Liþ/Li0, which makes the electrochemical potential (...

Abstract For any simple connected graph G of order n , having eigen spectrum μ 1 ≥ 2 ⋯ with middle eigenvalues H and L where = ⌊( + 1)/2⌋ ⌈( 1)/2⌉, the HOMO–LUMO gap is defined as Δ . In this article, a upper bound for corresponding to special class bipartite graphs estimated. As an application, bounds certain classes nanotubes nanotori are

The electrochemical production of H2O2 from O2 catalyzed by [Au25(SC12H25)18] was studied as a function of the charge state (-1, 0 and +1). Maximum H2O2 production (∼90%) was obtained from the negatively charged clusters (Au25(-)) due to the efficient electron transfer from the anionic Au25(-) cluster into the LUMO (π*) of O2.

(E,E)-1,4-bis(4'-aminostyryl)-2,5-bis(octyloxy)-benzene (6) and its derivative (E,E)-1,4-bis(4'-acetamidostyryl)-2,5-bis(octyloxy)-benzene (7) were synthesized and characterized after alkylation, bromomethylation, Horner-Emmons reaction and reduction from hydroquinone. In order to gain more molecular electronic data, HOMO and LUMO of compound 6 have been calculated by Gaussian 03 W.

A series of acceptor-donor-acceptor molecules containing terminal BODIPY moieties conjugated through the meso position were synthesized. Deep LUMO energy levels and good visible absorption led to their use as acceptors in bulk heterojunction solar cells. Inverted devices were fabricated, reaching efficiencies as high as 1.51%.

Oxasmaragdyrin boron complexes were prepared and applied in DSSCs. The HOMO-LUMO energy gap analyses and theoretical calculations revealed that these expanded porphyrins are ideal sensitizers for DSSCs. A device containing oxasmaragdyrin-BF2 as the sensitizer achieves an energy conversion efficiency of 5.7%.