Ion chemistry of 1H-1,2,3-triazole
Article Abstract:
Photoelectron-imaging spectroscopy, flowing afterglow-photoelectron spectroscopy and the flowing afterglow-selected ion flow tube technique and electronic structure calculations are used for studying the mechanism of the reaction of the hydroxide ion (H[O.sup.-]) with 1H-1,2,3-triazole. Deprotonation of 1H-1,2,3-triazole at the C5 position has initiated fragmentation of the ring structure to yield a minor product, the ketenimine anion.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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Equilibrium distributions of dipalmitoyl phosphatidylcholine and dilauroyl phosphatidylcholine in a mixed lipid bilayer: Atomistic semigrand canonical ensemble simulations
Article Abstract:
A hybrid Monte Carlo (MC)-molecular dynamics (MD) semigrand ensemble method is used in the simulation of a bidisperse mixed bilayer of phosphatidylcholine lipids. The dipalmitoyl phosphatidylcholine-dilauroyl phosphatidylcholine (DPPC-DLPC) mixed bilayer consists of two saturated acyl tails attached to identical glycero-phosphatidylcholine head-groups and they are both in the fluid phase at the simulation temperature of 323 K.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Benzotriazole adsorption on Cu2O (III) surfaces: A first-principles study
Article Abstract:
The adsorption of benzotriazole (BTAH) on Cu2O (III) was investigated using the first-principles density functional theory calculations. The results show that BTAH can be firmly chemisorbed onto the surface, and the chemisorption is due to the combined effect of a chemical bond with surface copper cation through nitrogen sp2 lone pairs and a hydrogen bond with a surface oxygen anion through C-H or N-H protons.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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