Conformational Space and Photochemistry of α-Terpinene
نویسندگان
چکیده
منابع مشابه
Conformational Space and Photochemistry of r-Terpinene
R-Terpinene is a natural product that is isolated from a variety of plant sources and is used in the pharmaceutical and perfume industries. In the atmosphere, under the influence of sunlight, R-terpinene undergoes a series of photochemical transformations and contributes to the formation of the secondary organic aerosols. In the present work, R-terpinene has been isolated in low-temperature xen...
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The infrared spectra of tyramine monomers trapped in low-temperature argon and xenon matrixes were recorded. The presence of the flexible ethylamino side chain gives rise to a complex conformational surface that contains several minima of relatively low energies, some of them stabilized by a weak N-H···π hydrogen bond interaction between the amino group and the phenyl ring. The experimental inf...
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Diabatization is a procedure that transforms multiple adiabatic electronic states to a new representation in which the potential energy surfaces and the couplings between states due to the electronic Hamiltonian operator are smooth, and the couplings due to nuclear momentum are negligible. In this work, we propose a simple and general diabatization strategy, called model space diabatization, th...
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Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al₂O₃-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C₅H₈N₄O12) and a wide band gap aluminum oxide (α-Al₂O₃) substrate. The first principles modeling is used to deconstruct and interpret the α-Al₂O₃-PETN absorption spectrum that has distinct peaks att...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2010
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp100770v