Results 51 to 60 of about 17,394 (151)

Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2017
The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic ...
Elahe Rajaeian, Avat (Arman) Taherpour
doaj  

Highly efficient electrochemiluminescence of quinoline and isoquinoline in aqueous solution

Electrochemistry Communications, 2019
This paper reports for the first time the strong cathodic electrochemiluminescence (ECL) behavior of quinoline, isoquinoline and their derivatives in aqueous solution with K2S2O8 as coreactant. The effects of K2S2O8 concentration, pH and scan rate on the
Xiangxiang Qin, Xia Xu, Jing Lu, Yinggui Zhu   +3 more
doaj   +1 more source

Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap. [PDF]

J Phys Chem C Nanomater Interfaces, 2022
Zhang T, Svensson PHW, Brumboiu IE, Lanzilotto V, Grazioli C, Guarnaccio A, Johansson FOL, Beranová K, Coreno M, de Simone M, Floreano L, Cossaro A, Brena B, Puglia C.   +13 more
europepmc   +1 more source

Kinetically stabilized 1,3-diarylisobenzofurans and the possibility of preparing large, persistent isoacenofurans with unusually small HOMO-LUMO gaps [PDF]

, 2023
Qian Liu, Glen P. Miller
openalex   +1 more source

Computational and Experimental Evaluation of the Acid Corrosion Inhibition of Carbon Steel by 7-Methyl-2 Phenylimidazo[1,2-α]Pyridine

International Journal of Electrochemical Science, 2013
A newly synthesized 7-methyl-2-phenylimidazo[1,2-α]pyridine (MPP), was investigated as corrosion inhibitor of carbon steel in 1.0 M HCl solution using weight loss measurements, polarization and electrochemical impedance spectroscopy (EIS) methods ...
A. Anejjar, A. Zarrouk, R. Salghi, D. Ben Hmamou, H. Zarrok, S.S. Al-Deyab, M. Bouachrine, B. Hammouti, N. Benchat   +8 more
doaj   +1 more source

Solvent-induced local environment effect in plasmonic catalysis. [PDF]

Nanoscale Adv, 2023
Le T, Wang B.
europepmc   +1 more source

Interaction of NH_3 gas on α-MoO_3 nanostructures — a DFT investigation

Condensed Matter Physics, 2017
The structural stability, electronic properties and NH_3 adsorption properties of pristine, Ti, Zr and F substituted α-MoO_3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of
V. Nagarajan, R. Chandiramouli
doaj   +1 more source

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules [PDF]

, 2013
Greg Lever, Daniel J. Cole, Nicholas D. M. Hine, Peter D. Haynes, M. C. Payne   +4 more
openalex   +1 more source

Driving the Emission Towards Blue by Controlling the HOMO‐LUMO Energy Gap in BF₂‐Functionalized 2‐(Imidazo[1,5‐a]pyridin‐3‐yl)phenols [PDF]

, 2021
Gioele Colombo, G. Attilio Ardizzoia, Julien Furrer, Bruno Therrien, Stefano Brenna   +4 more
openalex   +1 more source

Theoretical screening into urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S

Chemical Physics Impact
The adsorption of toxic gases such as NH3, SO2, H2S, on 1,3 bis (4-nitrophenyl) urea (BNPU) was investigated via the M062X/6–311++ g (d, p) level of theory to evaluate the utility of BNPU-based gas sensors.
G.S. Gopika Krishnan, K. Muraleedharan
doaj   +1 more source