Results 31 to 40 of about 9,318 (208)

Theoretical Calculation of Hammett Constants for Benzoic Acid and Its Derivatives Using AM1-DFT Method

Tikrit Journal of Pure Science
The Hammett equation constants were calculated theoretically by statistically correlating the practical Hammett equation constants for these compounds with several theoretically calculated structural properties.
Abdullah Ramadan Ali, Faiz M. Hamid
doaj   +1 more source

Solvent free synthesis, spectral correlation and antimicrobial activities of some 2E 4′-nitrochalcones

Journal of Saudi Chemical Society, 2016
A series containing twelve substituted styryl 4′-nitrophenyl ketones have been synthesized using solvent free SiO2–H2SO4 catalysed aldol reaction under microwave condition. The yield of chalcones is found to be more than 80%.
Renganathan Arulkumaran, Rajasekaran Sundararajan, Sambandamoorthy Vijayakumar, S. Palanivel Sakthinathan, Ramamoorthy Suresh, Dakshnamoorthy Kamalakkannan, Kaliyaperumal Ranganathan, Ganesan Vanangamudi, Ganesamoorthy Thirunarayanan   +8 more
doaj   +1 more source

Dynamic Procedure for Filtered Gyrokinetic Simulations [PDF]

, 2011
Large Eddy Simulations (LES) of gyrokinetic plasma turbulence are investigated as interesting candidates to decrease the computational cost. A dynamic procedure is implemented in the GENE code, allowing for dynamic optimization of the free parameters of ...
Albrecht-Marc, Michel, Carati, Daniele, Görler, Tobias, Jenko, Frank, Merz, Florian, Morel, Pierre, Navarro, Alejandro Bañón   +6 more
core   +1 more source

Synthesis, Electrochemistry and Density Functional Theory of Osmium(II) Containing Different 2,2′:6′,2″-Terpyridines

Molecules
In coordination chemistry, 2,2′:6′,2″-terpyridine is a versatile and extensively studied tridentate ligand. Terpyridine forms stable complexes with a variety of metal ions through coordination sites provided by the three nitrogen atoms in its pyridine ...
Nandisiwe G. S. Mateyise, Marrigje M. Conradie, Jeanet Conradie   +2 more
doaj   +1 more source

Catalytic and mechanistic studies into the epoxidation of styrenes using manganese complexes of structurally similar polyamine ligands [PDF]

, 2014
The synthesis and catalytic activity of manganese(ii) complexes of two polyamine ligands is reported which highlights how a small structural change in the ligand affects the overall catalytic behaviour.
Al-Safadi, R, De Faveri, G, Follier, T, Ilyashenko, G, Motevalli, M, Watkinson, M   +5 more
core   +1 more source

Synthesis of some substituted pyrazole-1- carbothioamides and spectral correlations in 3-(2,4-dibromophenyl)-5-(substituted phenyl)-4,5-dihydro-1H-pyrazole-1- carbothioamides [PDF]

QScience Connect, 2013
Background: This study aims to synthesise a series of 1-thiocarbomyl pyrazolines, including 3-(2,4-dibromophenyl)-5-(substituted phenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamides, using solvent-free fly-ash:PTS catalyzed cyclization between chalcones and
G. Thirunarayanan, K. G.Sekar
doaj   +1 more source

Hammett Correlations in the \u3csup\u3e1\u3c/sup\u3eH NMR Spectra of Some N-Arlydihalonicotinamides [PDF]

, 1992
Excellent linear correlations of amide proton chemical shifts (Snh) (in DMSO-d6 ) with Hammett substituent constants (5) for a series of 4-substituted anilides of four dihalonicotinic acid systems were observed. Dihalonicotinanilides with chlorine in the
Caldwell, Jody Z., Rogers, Debra L., Setliff, Frank L., Soman, Nikhil G.   +3 more
core   +1 more source

Artificial Intelligence Predictions in Huge Chemical Spaces: Chiroptical Properties of [6]‐helicene Family

Advanced Science, EarlyView.
This study shows that a local, data‐driven AI model can accurately predict diverse optical and chiroptical properties of [6]helicenes using information from close structural neighbours. Combined with genetic algorithms, it enables inverse design for tailored properties, establishing practical structure–property rules for efficient molecular discovery ...
Rafael G. Uceda, Sandra Míguez‐Lago, Carlos M. Cruz, Boris Pérez‐Cañedo, Alfonso Gijón, Luis Álvarez de Cienfuegos, Antonio J. Mota, Delia Miguel, Juan M. Cuerva   +8 more
wiley   +1 more source

Influence of Carboxylate Ligand Variation on Structure, Magnetic Exchange, and Magnetocaloric Performance in Hexanuclear Gd(III) Complexes

Chemistry – A European Journal, EarlyView.
ABSTRACT Hexanuclear cyclic Gd(III) coordination compounds are promising candidates for magnetic and magnetocaloric applications, yet systematic series remain rare due to synthetic challenges. We report the synthesis and characterization of five new complexes with the general formula [Gd(H3bt)(carboxylate)]6, employing four different carboxylate ...
Ondřej František Fellner, Kamil Kotrle, Erik Čižmár, Jana Brázdová, Pavel Štarha, Ján Moncoľ, Radovan Herchel, Ivan Nemec   +7 more
wiley   +1 more source

Determination of Hammett Pyridine 3-Aza and 4-Aza Replacement Constants by 1H NMR Studies of Amide Systems [PDF]

, 1993
Values for Hammett pyridine 3-aza and 4-aza replacement constants were obtained by correlation of the amide proton chemical shifts (in DMSO) of some N-(3-pyridyl)-and N-(4-pyridyl)-dichloronicotinamides, benzamides and acetamides with those of their N ...
Setliff, Frank L., Soman, Nikhil G., Toland, Alan D.   +2 more
core   +1 more source