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Int J Mol Sci ; 22(16)2021 Aug 11.
Artigo em Inglês | MEDLINE | ID: mdl-34445355


Recently, lithium nitride (Li3N) has been proposed as a chemical warfare agent (CWA) neutralization reagent for its ability to produce nucleophilic ammonia molecules and hydroxide ions in aqueous solution. Quantum chemical calculations can provide insight into the Li3N neutralization process that has been studied experimentally. Here, we calculate reaction-free energies associated with the Li3N-based neutralization of the CWA VX using quantum chemical density functional theory and ab initio methods. We find that alkaline hydrolysis is more favorable to either ammonolysis or neutral hydrolysis for initial P-S and P-O bond cleavages. Reaction-free energies of subsequent reactions are calculated to determine the full reaction pathway. Notably, products predicted from favorable reactions have been identified in previous experiments.

Descontaminação , Compostos de Lítio/química , Compostos Organotiofosforados/química , Água/química , Amônia/química , Substâncias para a Guerra Química/química , Substâncias para a Guerra Química/farmacologia , Descontaminação/métodos , Hidrólise/efeitos dos fármacos , Cinética , Lítio/química , Modelos Moleculares , Compostos Organotiofosforados/farmacologia , Teoria Quântica
Appl Spectrosc ; 62(7): 721-6, 2008 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-18935819


Several silver compounds were reduced by low-pressure air plasma to produce porous nanostructured surfaces as surface-enhanced Raman scattering (SERS) substrates. This method is advantageous because substrates are easy to prepare and the silver metal surface is inherently clean without spectroscopic background. Silver compounds were melted into 1-2 mm slugs on quartz slides and plasma treated for different lengths of time. Silver chloride was found to be the best compound to make reproducible and stable SERS substrates. SERS activity of the substrates was tested using L-tryptophan, 4-mercaptobenzoic acid, and adenine.

Chem Commun (Camb) ; (11): 1284-6, 2008 Mar 21.
Artigo em Inglês | MEDLINE | ID: mdl-18389108


We report a straightforward method for preparation of freestanding transparent polymer film containing 2D silver nanoparticle arrays and possessing polarization-sensitive optical properties.

J Am Chem Soc ; 127(36): 12444-5, 2005 Sep 14.
Artigo em Inglês | MEDLINE | ID: mdl-16144364


Single crystal, silver particles of 215 +/- 10 nm size were synthesized in solution using the hydrogen reduction method and were characterized by UV-visible extinction spectroscopy and electron microscopy. The extinction spectra reveal the presence of higher order multipoles of the plasmon resonance, such as quadrupole, octupole, and hexadecapole, in addition to the dipole. The formation of higher order multipoles was continuously monitored during the particles growth. Mie extinction calculations were performed and are in good agreement with the measured extinction spectra. The frequency shift of all plasmon modes was measured as a function of the refractive index of the surrounding dielectric medium.

Microesferas , Prata/química , Ressonância de Plasmônio de Superfície/métodos , Tamanho da Partícula , Sensibilidade e Especificidade , Propriedades de Superfície