Results 41 to 50 of about 1,676,625 (151)

Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution

International Journal of Electrochemical Science, 2014
The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method.
Shuangkou Chen, Bai He, Yuanzhi Liu, Yue Wang, Jianfang Zhu   +4 more
doaj   +1 more source

Synthesis of Two Steroids Derivatives and its Relationship with some Physicochemical Parameters

E-Journal of Chemistry, 2012
Two danazol derivatives were synthesized and characterized by spectral analyses. In order to characterize the structural and physicochemical requirements of danazol derivatives, several parameters such HOMO-LUMO gap, ΔHf, RMSg, dipole moment (µ) and bond
Lauro Figueroa-Valverde, Francisco Díaz-Cedillo, Elodia Garcia-Cervera   +2 more
doaj   +1 more source

Tuning the HOMO–LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design

, 2017
Functionalized diamondoids show great potential as building blocks for various new optoelectronic applications. However, until now, only simple mono and double substitutions were investigated.
Jos L. Teunissen (1911856), Freija De Vleeschouwer (1973344), Frank De Proft (555123)   +2 more
core   +1 more source

The first tetrathiafulvalene-sigma-polynitrofluorene diads: Low HOMO-LUMO gap, amphoteric redox behavior, and charge transfer properties

, 2001
[GRAPHICS] The synthesis, solution redox behavior, EPR, and intramolecular charge transfer properties of novel donor- acceptor diads of TTF-sigma -A type (TTF = substituted tetrathiafulvalene, sigma = saturated spacer, A = polynitrofluorene acceptor) are
McInnes, E.J.L., Bryce, M.R., Perepichka, D.F., Zhao, J.P.   +3 more
core   +6 more sources

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

Cumhuriyet Science Journal, 2019
The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker, Sunanda Paul, Mohammad Jahidul Islam, Ajoy Kumer   +3 more
doaj   +1 more source

Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity

, 2016
We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO−LUMO gap larger than the well-known tetrahedral cluster Au20the 3D metal cluster with a very large ...
Xiao Cheng Zeng (1273674), Satya Bulusu (1280157), Yi Gao (112914)   +2 more
core   +1 more source

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

Inorganics
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj   +1 more source

Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.

, 2014
Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.
Altaf Hussain Pandith (625477), Nasarul Islam (625476)   +1 more
core   +1 more source

(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C18H12O3S2, synthesized by the Claisen–Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge.
Ainizatul Husna Anizaim, Muhamad Fikri Zaini, Muhammad Adlan Laruna, Ibrahim Abdul Razak, Suhana Arshad   +4 more
doaj   +1 more source

Negative orbital (au) of the HOMO (-E_HOMO) and LUMO energies (-E_LUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (E_g) for dyes.

, 2015
Negative orbital (au) of the HOMO (-EHOMO) and LUMO energies (-ELUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (Eg) for dyes.
Wioleta Cieslik (761402), Marzena Rams-Baron (761399), Alicja Ratuszna (645767), Robert Musiol (645764), Ewelina Spaczyńska (761403), Anna Mrozek-Wilczkiewicz (645763), Piotr Bartczak (761404), Mateusz Dulski (761400), Mateusz Korzec (761401), Jaroslaw Polanski (645770)   +9 more
core   +1 more source