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21.
The graphical unitary group approach has been applied in an efficient implementation of a general multireference configuration interaction (MRCI) method for use with small active molecular orbital spaces in a semiempirical framework. Gradients can be computed analytically for molecular orbitals from a closed-shell or a half-electron open-shell Hartree-Fock calculation. CPU times for single point energy and gradient calculations are reported. The code allows MRCI geometry optimizations of large molecules, as illustrated for the singlet ground state and the four lowest triplet states of fullerene C(76). 相似文献
22.
Reactions of singlet and triplet carbon atoms with water are explored theoretically using CASSCF–MCQDPT2, CCSD, and DFT methodologies. The 1S carbons are found to be unreactive. Depending on the carbon atom generation method and the reaction medium, gas‐phase C(3P) attacking water may generate CO and atomic hydrogen as the end products. Reaction paths of the C(1D) + H2O system are complicated due to the involvement of two reactive potential energy surfaces with branchings occurring along each. Modifications in product distributions for reactions taking place in condensed phases are elaborated. The decisive reaction conditions, under which the oxygen abstraction and intermolecular formaldehyde generation dominate, are suggested to clarify the discrepancy related with experimental CO observation. The findings are consistent with available experimental data on this system. Oxygen abstraction and intermolecular formaldehyde generation mechanisms suggested here are capable of serving as models for similar reactions of alcohols. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 相似文献
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Absorption spectrum of NbN has been obtained in the 560–670 nm region by intracavity laser spectroscopy. Vibrational and rotational analyses of 3φ - 3Δ transition has been caried out. Molecular constants for the upper (3φ) and ground (3Δ) states have been determined. 相似文献
25.
Formation and movement of an exciton pulse in an inhomogeneous potential are studied. It is shown that the pulse does not blur and the maximum of the exciton density in the pulse remains constant during the exciton lifetime if the pulse is formed from the condensed phase. The path, traversed by the excitons, can be increased by imposing an additional laser pulse on the system. Thereby, such a system can be used for information transmission over the exciton condensed phase. 相似文献
26.
Dr. Zafar Mahmood Noreen Rehmat Prof. Shaomin Ji Prof. Jianzhang Zhao Shanshan Sun Dr. Mariangela Di Donato Prof. Mingde Li Maria Teddei Prof. Yanping Huo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(65):14912-14918
Zinc(II) bis(dipyrrin) complexes, which feature intense visible absorption and efficient symmetry breaking charge transfer (SBCT) are outstanding candidates for photovoltaics but their short lived triplet states limit applications in several areas. Herein we demonstrate that triplet excited state dynamics of bis(dipyrrin) complexes can be efficiently tuned by attaching electron donating aryl moieties at the 5,5′-position of the complexes. For the first time, a long lived triplet excited state (τT=296 μs) along with efficient ISC ability (ΦΔ=71 %) was observed for zinc(II) bis(dipyrrin) complexes, formed via SBCT. The results revealed that molecular geometry and energy gap between the charge transfer (CT) state and triplet energy levels strongly control the triplet excited state properties of the complexes. An efficient triplet–triplet annihilation upconversion system was devised for the first time using a SBCT architecture as triplet photosensitizer, reaching a high upconversion quantum yield of 6.2 %. Our findings provide a blueprint for the development of triplet photosensitizers based on earth abundant metal complexes with long lived triplet state for revolutionary photochemical applications. 相似文献
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2,3-Disubstituted Fluorene Scaffold for Efficient Green Phosphorescent Organic Light-Emitting Diodes
Jia-Jia Wei Yong-Jian Yang Dr. Xiang-Yang Liu Dr. Runlai Li Prof. Dr. Shu-an Li 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(39):e202200756
Fluorene is a classic three-membered polycyclic aromatic hydrocarbon, and it has been widely used in optoelectronic devices. Here we explore a simple and efficient strategy for the derivatization at the 2- and 3- positions in fluorene unit. By introducing different types of substituents, we design two pairs of 2,3-disubstituted fluorene isomers and use them as host materials for phosphorescent organic light-emitting diodes (PHOLEDs). The green PHOLEDs hosted by these fluorene derivatives realize high external quantum efficiencies (EQE) over 20 % with low efficiency roll-off. Particularly, the devices hosted by 2TRz3TPA and 2TPA3TRz achieve nearly 24 % EQE and 104 lm W−1 power efficiency. These results clearly demonstrate that the 2,3-disubstituted fluorene platforms are potentially useful for constructing host materials. 相似文献
29.
Dr. Agnes Kütt Prof. Dr. Gunnar Jeschke Dr. Lauri Toom Dr. Jaak Nerut Prof. Christopher A. Reed 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(41):8871-8874
Hydride abstraction from diarylamines with the trityl ion is explored in an attempt to generate a stable diarylnitrenium ion, Ar2N+. Sequential H-atom abstraction reactions ensue. The first H-atom abstraction leads to intensely colored aminium radical cations, Ar2NH.+, some of which are quite stable. However, most undergo a second H-atom abstraction leading to ammonium ions, Ar2NH2+. In the absence of a ready source of H-atoms, a unique self-abstraction reaction occurs when Ar=Me5C6, leading to a novel iminium radical cation, Ar=N.+Ar, which decays via a second self H-atom abstraction reaction to give a stable iminium ion, Ar=N+HAr. These products differ substantially from those derived via photochemically produced diarylnitrenium ions. 相似文献
30.
Dr. Debangshu Chaudhuri Dr. Eva Sigmund Annemarie Meyer Lisa Röck Philippe Klemm Sebastian Lautenschlager Agnes Schmid Shane R. Yost Prof. Dr. Troy Van Voorhis Dr. Sebastian Bange Prof. Dr. Sigurd Höger Prof. Dr. John M. Lupton 《Angewandte Chemie (International ed. in English)》2013,52(50):13449-13452