A theoretical investigation of P-hydroxyphenacyl caged phototrigger compounds: how water induces the photodeprotection and subsequent rearrangement reactions

Article Abstract:

Complete active-space self-consistent field (CASSCF) calculations, density functional theory calculations and Car-Parrinello molecular dynamic simulations are used for studying the p-hydroxyphenacyl acetate, diethyl phosphate and diphenyl phosphate phototrigger compounds. The H atoms of the hydroxyl in 1,1'-di-hydroxyl-spiroketon has transferred back to the p-O atom with the help of water molecules for generating the p-hydoxyphenyl-acetic acid final rearrangement product.

Science & research, Research, Usage, Molecular dynamics, Hydrogen bonding, Hydrogen bonds, Density functionals, Density functional theory, Ring formation (Chemistry), Cyclization (Chemistry)

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Direct observation of the 2-fluorenylnitrene and 4-methoxyphenylnitrene reactions with water using picosecond Kerr-gated time-resolved resonance Raman spectroscopy

Article Abstract:

A picosecond Kerr-gated time-resolved resonance Raman examination of the 2-fluorenylnitrene and 4-methoxyphenylnitrene reactions with water to form the singlet 2-fluorenylnitrenium and 4-methoxyphenyl-nitrenium ions is presented. Photolysis of 2-fluorenyl azide and 4-methoxyphenyl azide in mixed water/acetonitrile solvents led to the formation of transient species within a few picoseconds.

Spectra, Photochemistry

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Time resolved resonance Raman study of the triplet state of the p-hydroxyphenacyl acetate model phototrigger compound

Article Abstract:

Picosecond and nanosecond time-resolved resonance Raman spectroscopy have been used to study the dynamics and structure of the phototrigger compound p-hrdroxyphenacyl acetate (HPA) in acetonitrile solution. The results demonstrate the utility of applying ultrafast vibrational spectroscopy to study the mechanism of the photorelease process in phototrigger compounds.

Chemistry, Physical and theoretical, Physical chemistry, Acetates, Properties

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