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31.
The double bond photoisomerization of fulvene has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method. Fulvene is a test case to develop optical control strategies based on the knowledge of the excited state decay mechanism. The decay takes place on a time scale of several hundred femtoseconds, and the potential energy surface is centered around a conical intersection seam between the ground and excited state. The competition between unreactive decay and photoisomerization depends on the region of the seam accessed during the decay. The dynamics are carried out on a four-dimensional model surface, parametrized from complete active space self-consistent field calculations, that captures the main features of the seam (energy and locus of the seam and associated branching space vectors). Wave packet propagations initiated by single laser pulses of 5-25 fs duration and 1.85-4 eV excitation energy show the principal characteristics of the first 150 fs of the photodynamics. Initially, the excitation energy is transferred to a bond stretching mode that leads the wave packet to the seam, inducing the regeneration of the reactant. The photoisomerization starts after the vibrational energy has flowed from the bond stretching to the torsional mode. In our propagations, intramolecular energy redistribution (IVR) is accelerated for higher excess energies along the bond stretch mode. Thus, the competition between unreactive decay and isomerization depends on the rate of IVR between the bond stretch and torsion coordinates, which in turn depends on the excitation energy. These results set the ground for the development of future optical control strategies. 相似文献
32.
Full dimensional multi-configuration time-dependent Hartree calculations of the zero point energy and the tunneling splitting of malonaldehyde using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] are reported. The potential energy surface has been approximated by a modified version of the n-mode representation and careful convergence check has been performed to ensure accurate results. The obtained value for the splitting (23.4 cm(-1)) is in acceptable agreement with the experimental value of 21.583 cm(-1). The computed zero-point-energy is 14,670 cm(-1) which is lower than previous results of Wang et al., but likely to be about 4 cm(-1) too low because of shortcomings of the n-mode representation of the potential. The energies reported in this abstract contain a correction to account for neglected vibrational angular momentum terms. 相似文献
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The photochemical isomerization of 1,2-di(9-anthryl)ethane can be sensitized by biacetyl to proceed by intramolecular Diels-Alder reaction. The molecular geometry of dianthrylethanes affects their triplet state reactivity. 相似文献
38.
Nonmetallic filled β-manganese phases form a new class of solids with a wide spaced (“eutactical”) partial structure of nonmetal atoms (Te, I), which is topologically equivalent to the arrangement of manganese atoms in cubic β-Mn (a = 6.315 Å, P4132, Z = 20), a manganese polymorph crystallizing in a tetrahedrally close packed structure. Different fractions of the 100 tetrahedral and 4 metaprismatic holes per unit cell of the β-Mn like arrangement of nonmetal atoms are occupied by metal atoms or pairs of covalently bonded metal atoms, leading to the different chemical compositions M7Te10, AM6Te10, Ag2Ga6Te10, RbX4I5 (M: Al, Ga, In; A: Ca, Pb, Sn; X: Ag, Cu;). Basic structural properties and structural relations between the members of this new family of solids are discussed. In addition we present structural data for three new members of the family of filled β-Mn phases: SnGa6Te10 (single crystal data: a = 10.203 Å, α = 89.94°, space group R32, Z = 2) PbIn6Te10 (single crystal data: a = 10.619 Å, R32, Z = 2) and PbGa6Te10 (powder data: a = 10.237 Å, α = 89.93°, R32, Z = 2). 相似文献
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3,5-Dichloro-4-hydroxy-2-methoxy-6-methyl-benzoic acid 1, the so-called dichloroisoeverninic acid, a food additive1 resp. a constituent of the orthosomycin antibiotics avilamycin, curamycin, everninomycin, flambamycin and related derivatives,2 is synthesized from methyl orsellinate 2 in five steps in 40% overall yield. 相似文献
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