Results 61 to 70 of about 173,810 (326)

Uncoupled Hartree-Fock calculations of the polarizability and hyperpolarizabilities of nitrophenols [PDF]

, 1995
The polarizability and hyperpolarizabilities of nitrophenols as model compounds for studying nonlinear optics have been investigated at the Hartree-Fock level of approximation by means of the Dalgarno Uncoupled Hartree-Fock (DUHF) or Sum Over Orbitals ...
Buma-Bursi, R., Bursi, R., Feil, D., Feil, D., Lankhorst, M., Lankhorst, M.H.R.   +5 more
core   +3 more sources

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

Crystallographic and spectroscopic characterization of 4-nitro-2-(trifluoromethyl)benzoic acid and 4-nitro-3-(trifluoromethyl)benzoic acid

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title compounds, both C8H4F3NO4, represent two isomers of nitro trifluoromethyl benzoic acid. The compounds each contain a nitro functionality para to the carboxylic acid group, with the trifluoromethyl substituent ortho to the acid group in the 2 ...
George L. Diehl III, Lisa Je, Joseph M. Tanski   +2 more
doaj   +1 more source

Conserved Vibrational Coherence in the Ultrafast Rearrangement of 2-Nitrotoluene Radical Cation [PDF]

, 2019
2-Nitrotoluene (2-NT) is a good model for both photolabile protecting groups for organic synthesis and the military explosive 2,4,6-trinitrotoluene (TNT).
Ampadu Boateng, Derrick, Gutsev, Lavrenty, Jena, Puru, Tibbetts, Katharine M, Word, Mi\u27Kayla D   +4 more
core   +3 more sources

Bioorthogonal Photoactivation of 2‐Nitrobenzyl Caged Doxorubicin Anticancer Prodrugs on Gold Nanostars

Advanced Materials, EarlyView.
Bioorthogonal chemistry was applied to intracellularly photoactivate Doxorubicin (Dox) using gold nanostars (AuNSt) and near‐infrared (NIR) light. Two prodrugs were used: one photoactivatable, masked with 2‐nitrobenzyl carbamate (proDox1) and another photolabile, masked with 2‐nitrobenzyl diol (proDox2), which was attached to the AuNSt surface.
Juan José Esteve‐Moreno, Andrea Escudero, Oscar Ferreira Silvestre, José Manuel Terrés, Mónica Gorbe, Eva Garrido, Carlos Renero‐Lecuna, Judith Langer, María Alfonso, Javier Ibañez, Félix Sancenón, Roberto Cao‐Milán, Luis M. Liz‐Marzán, Alba García‐Fernández, Andy Hernández‐Montoto, Ramón Martínez‐Máñez   +15 more
wiley   +1 more source

Benzoylphenyl thiocyanates are new, effective inhibitors of the mycobacterial resuscitation promoting factor B protein

Annals of Clinical Microbiology and Antimicrobials, 2017
Background Resuscitation promoting factors (Rpfs) are the proteins involved in the process of reactivation of the dormant cells of mycobacteria. Recently a new class of nitrophenylthiocyanates (NPTs), capable of inhibiting the biological and enzymatic ...
Galina R. Demina, Vadim D. Nikitushkin, Margarita O. Shleeva, Olga B. Riabova, Alexander Yu. Lepioshkin, Vadim A. Makarov, Arseny S. Kaprelyants   +6 more
doaj   +1 more source

Preparation of organic hydrazides [PDF]

, 1959
Thesis (M.A.)--Boston UniversityDue to the actual high price of hydrazine, this chemical cannot be used in an economical preparation of organic hydrazides. A synthesis of such hydrazides can be envisaged by the reduction of N-nitroamides.
Amiel, Jean-Pierre L.
core   +1 more source

Inductive queries for a drug designing robot scientist [PDF]

, 2010
It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that ...
A. Lingas, C. Hansch, C.A. Lipinski, D.R. Jones, D.R. Jones, H. Blockeel, J. Matousek, L. Raedt De, R.D. King, R.D. King, T. Gärtner   +10 more
core   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source

Investigation of nitro–nitrito photoisomerization: crystal structures of trans-bis(acetylacetonato-O,O′)(pyridine/4-methylpyridine/3-hydroxypridine)nitrocobalt(III)

Acta Crystallographica Section E: Crystallographic Communications, 2018
The reaction cavities of the nitro groups in the title compounds, trans-bis(acetylacetonato-κ2O,O′)(nitro)(pyridine-κN)cobalt(III), [Co(C5H7O2)2(NO2)(C5H5N)], (I), trans-bis(acetylacetonato-κ2O,O′)(4-methylpyridine-κN)(nitro)cobalt(III), [Co(C5H7O2)2(NO2)
Shigeru Ohba, Masanobu Tsuchimoto, Hiroki Miyazaki   +2 more
doaj   +1 more source