The Experts below are selected from a list of 246 Experts worldwide ranked by ideXlab platform
Jagadese J Vittal - One of the best experts on this subject based on the ideXlab platform.
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guest triggered supramolecular Isomerism in a pillared layer structure with unusual Isomers of paddle wheel secondary building units by reversible single crystal to single crystal Transformation
Chemistry: A European Journal, 2013Co-Authors: Inhyeok Park, Jagadese J VittalAbstract:: Solvothermal reaction of Zn(NO(3))(2)·4H(2)O, 1,4-bis[2-(4-pyridyl)ethenyl]benzene (bpeb) and 4,4'-oxybisbenzoic acid (H(2)obc) in the presence of dimethylacetamide (DMA) as one of the solvents yielded a threefold interpenetrated pillared-layer porous coordination polymer with pcu topology, [Zn(2)(bpeb)(obc)(2)]·5H(2)O (1), which comprised an unusual Isomer of the well-known paddle-wheel building block and the Trans-Trans-Trans Isomer of the bpeb pillar ligand. When dimethylformamide (DMF) was used instead of DMA, a supramolecular Isomer [Zn(2)(bpeb)(obc)(2)]·2DMF·H(2)O (2), with the Trans-cis-Trans Isomer of the bpeb ligand with a slightly different variation of the paddle-wheel repeating unit, was isolated. In MeOH, single crystals of 2 were Transformed by solvent exchange in a single-crystal-to-single-crystal (SCSC) manner to yield [Zn(2)(bpeb)(obc)(2)]·2H(2)O (3), which is a polymorph of 1. SCSC conversion of 3 to 2 was achieved by soaking 3 in DMF. Compounds 1 and 2 as well as 2 and 3 are supramolecular Isomers.
Robin D Rogers - One of the best experts on this subject based on the ideXlab platform.
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improved stereospecific synthesis of the Trans Isomers of dicyclohexano 18 crown 6 and the solid state structure of the Trans syn Trans Isomer
Tetrahedron Letters, 2002Co-Authors: Kazuhiro Yamato, Richard A Bartsch, Mark L Dietz, Robin D RogersAbstract:Abstract The two Trans stereoIsomers of dicyclohexano-18-crown-6 are synthesized by a two-step method from cyclohexene oxide and the solid-state structure of the Trans – syn – Trans Isomer is determined.
Yong Zhang - One of the best experts on this subject based on the ideXlab platform.
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probing highly efficient photoIsomerization of a bridged azobenzene by a combination of caspt2 casscf calculation with semiclassical dynamics simulation
Journal of Physical Chemistry A, 2011Co-Authors: Shuai Yuan, Wei-hai Fang, Yong ZhangAbstract:Mechanism of phototriggered Isomerization of azobenzene and its derivatives is of broad interest. In this paper, the S0 and S1 potential energy surfaces of the ethylene-bridged azobenzene (1) that was recently reported to have highly efficient photoIsomerization were determined by ab initio electronic structure calculations at different levels and further investigated by a semiclassical dynamics simulation. Unlike azobenzene, the cis Isomer of 1 was found to be more stable than the Trans Isomer, consistent with the experimental observation. The thermal Isomerization between cis and Trans Isomers proceeds via an inversion mechanism with a high barrier. Interestingly, only one minimum-energy conical intersection was determined between the S0 and S1 states (CI) for both cis → Trans and Trans → cis photoIsomerization processes and confirmed to act as the S1 → S0 decay funnel. The S1 state lifetime is ∼30 fs for the Trans Isomer, while that for the cis Isomer is much longer, due to a redistribution of the init...
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Probing Highly Efficient PhotoIsomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF Calculation with Semiclassical Dynamics Simulation
Journal of Physical Chemistry A, 2011Co-Authors: Shuai Yuan, Wei-hai Fang, Yong ZhangAbstract:Mechanism of phototriggered Isomerization of azobenzene and its derivatives is of broad interest. In this paper, the S0 and S1 potential energy surfaces of the ethylene-bridged azobenzene (1) that was recently reported to have highly efficient photoIsomerization were determined by ab initio electronic structure calculations at different levels and further investigated by a semiclassical dynamics simulation. Unlike azobenzene, the cis Isomer of 1 was found to be more stable than the Trans Isomer, consistent with the experimental observation. The thermal Isomerization between cis and Trans Isomers proceeds via an inversion mechanism with a high barrier. Interestingly, only one minimum-energy conical intersection was determined between the S0 and S1 states (CI) for both cis → Trans and Trans → cis photoIsomerization processes and confirmed to act as the S1 → S0 decay funnel. The S1 state lifetime is ∼30 fs for the Trans Isomer, while that for the cis Isomer is much longer, due to a redistribution of the init...
Kazuhiro Yamato - One of the best experts on this subject based on the ideXlab platform.
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improved stereospecific synthesis of the Trans Isomers of dicyclohexano 18 crown 6 and the solid state structure of the Trans syn Trans Isomer
Tetrahedron Letters, 2002Co-Authors: Kazuhiro Yamato, Richard A Bartsch, Mark L Dietz, Robin D RogersAbstract:Abstract The two Trans stereoIsomers of dicyclohexano-18-crown-6 are synthesized by a two-step method from cyclohexene oxide and the solid-state structure of the Trans – syn – Trans Isomer is determined.
Shuai Yuan - One of the best experts on this subject based on the ideXlab platform.
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probing highly efficient photoIsomerization of a bridged azobenzene by a combination of caspt2 casscf calculation with semiclassical dynamics simulation
Journal of Physical Chemistry A, 2011Co-Authors: Shuai Yuan, Wei-hai Fang, Yong ZhangAbstract:Mechanism of phototriggered Isomerization of azobenzene and its derivatives is of broad interest. In this paper, the S0 and S1 potential energy surfaces of the ethylene-bridged azobenzene (1) that was recently reported to have highly efficient photoIsomerization were determined by ab initio electronic structure calculations at different levels and further investigated by a semiclassical dynamics simulation. Unlike azobenzene, the cis Isomer of 1 was found to be more stable than the Trans Isomer, consistent with the experimental observation. The thermal Isomerization between cis and Trans Isomers proceeds via an inversion mechanism with a high barrier. Interestingly, only one minimum-energy conical intersection was determined between the S0 and S1 states (CI) for both cis → Trans and Trans → cis photoIsomerization processes and confirmed to act as the S1 → S0 decay funnel. The S1 state lifetime is ∼30 fs for the Trans Isomer, while that for the cis Isomer is much longer, due to a redistribution of the init...
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Probing Highly Efficient PhotoIsomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF Calculation with Semiclassical Dynamics Simulation
Journal of Physical Chemistry A, 2011Co-Authors: Shuai Yuan, Wei-hai Fang, Yong ZhangAbstract:Mechanism of phototriggered Isomerization of azobenzene and its derivatives is of broad interest. In this paper, the S0 and S1 potential energy surfaces of the ethylene-bridged azobenzene (1) that was recently reported to have highly efficient photoIsomerization were determined by ab initio electronic structure calculations at different levels and further investigated by a semiclassical dynamics simulation. Unlike azobenzene, the cis Isomer of 1 was found to be more stable than the Trans Isomer, consistent with the experimental observation. The thermal Isomerization between cis and Trans Isomers proceeds via an inversion mechanism with a high barrier. Interestingly, only one minimum-energy conical intersection was determined between the S0 and S1 states (CI) for both cis → Trans and Trans → cis photoIsomerization processes and confirmed to act as the S1 → S0 decay funnel. The S1 state lifetime is ∼30 fs for the Trans Isomer, while that for the cis Isomer is much longer, due to a redistribution of the init...
