Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at B3LYP level with base 6-311G (d,p). The inhibitory efficiency of molecule increases increasing concentration temperature. adsorption surface follows modified Langmuir model. thermodynamic quantities activation we...

The insertion of phenyl acetylenes at the reactive positions indeno[1,2- b ]fluorene leads to tune its optoelectronic and magnetic properties. Furthermore, single-molecule conductance has been investigated for first time.

Quantitative structure-biodegradability relationships (QSBRs) were established to develop predictive models and mechanistic explanations for acid dyestuffs as well as biological activities. With a total of four descriptors, molecular weight (M(W)), energies of the highest occupied molecular orbital (E(HOMO)), the lowest unoccupied molecular orbital (E(LUMO)), and the excited state (E(ES)), calc...

This present work undertakes the study of organic-inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room tem-perature and structurally studied single crystal X-ray diffraction method. N-(Dicyclopropylmethylamino)-4,5-dihydro-1,3-oxazolium dihydrogenphosphate [10-CN@DP] crystallizes in triclinic system with space group P-1. The structural analysis suppor...

A diagram of energies between the HOMO of donor (D) and LUMO of acceptor (A) vs.ΔE(1/2)(DA) (= E(1/2)(D) - E(1/2)(A): E(1/2) = first-redox potential) clearly demonstrates the ionicity in the series of D/A assemblies, [{Ru(2)(CF(3)CO(2))(4)}(2)(TCNQR(x))]·n(solv) (TCNQR(x) = 2,5- or 2,3,5,6-R-substituted 7,7,8,8-tetracyano-p-quinodimethane; R(x) = H(4), F(2), Cl(2), Br(2), F(4), Me(2), (OMe)(2)).

The recently reported photoswitching of diarylethene derivative molecules bridging carbon nanotube (CNT) contacts is theoretically analyzed. The short lifetime of the lowest unoccupied molecular orbital (LUMO) indicates that neither the open nor closed form of the molecule can be photoexcited into a charge-neutral excited state for any appreciable length of time preventing photochromic ring ope...