The Experts below are selected from a list of 324 Experts worldwide ranked by ideXlab platform
Hans Lischka - One of the best experts on this subject based on the ideXlab platform.
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surface hopping dynamics using a locally diabatic formalism charge transfer in the ethylene dimer cation and excited state dynamics in the 2 Pyridone dimer
Journal of Chemical Physics, 2012Co-Authors: Felix Plasser, Giovanni Granucci, Jiri Pittner, Mario Barbatti, Maurizio Persico, Hans LischkaAbstract:In this work, the advantages of a locally diabatic propagation of the electronic wave function in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very stable results even in challenging cases of highly peaked nonadiabatic interactions. The method was applied to the simulation of transport phenomena in the stacked ethylene dimer radical cation and the hydrogen bonded 2-Pyridone dimer. Systematic tests showed the reliability of the method, in situations where standard methods relying on an adiabatic propagation of the wave function and explicit calculation of the nonadiabatic coupling terms exhibited significant numerical instabilities. Investigations of the ethylene dimer radical cation with an intermolecular distance of 7.0 A provided a quantitative description of diabatic charge trapping. For the 2-pyidone dimer, a complex dynamics was obtained: a very fast (<10 fs) initial S(2)∕S(1) internal conversion; subsequent excitation energy transfers with a characteristic time of 207 fs; and the occurrence of proton coupled electron transfer (PCET) in 26% of the trajectories. The computed characteristic excitation energy transfer time of 207 fs is in satisfactory agreement with the experimental value of 318 fs derived from the vibronic exciton splittings in a monodeuterated 2-Pyridone dimer complex. The importance of nonadiabatic coupling for the PCET related to the electron transfer was demonstrated by the dynamics simulations.
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surface hopping dynamics using a locally diabatic formalism charge transfer in the ethylene dimer cation and excited state dynamics in the 2 Pyridone dimer
Journal of Chemical Physics, 2012Co-Authors: Felix Plasser, Giovanni Granucci, Jiri Pittner, Mario Barbatti, Maurizio Persico, Hans LischkaAbstract:In this work, the advantages of a locally diabatic propagation of the electronic wave function in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very stable results even in challenging cases of highly peaked nonadiabatic interactions. The method was applied to the simulation of transport phenomena in the stacked ethylene dimer radical cation and the hydrogen bonded 2-Pyridone dimer. Systematic tests showed the reliability of the method, in situations where standard methods relying on an adiabatic propagation of the wave function and explicit calculation of the nonadiabatic coupling terms exhibited significant numerical instabilities. Investigations of the ethylene dimer radical cation with an intermolecular distance of 7.0 A provided a quantitative description of diabatic charge trapping. For the 2-pyidone dimer, a complex dynamics was obtained: a very fast (<10 fs) initial S2/S1 internal conversion; subsequent excitation energy transfers with a characteristic time of 20...
Tadashi Katoh - One of the best experts on this subject based on the ideXlab platform.
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spirocyclization of an n acyliminium ion with substituted pyridine stereoselective synthesis of tetracyclic spirolactams possessing the Pyridone nucleus
ChemInform, 2011Co-Authors: Keiichi Takaya, Sakae Aoyagi, Chihiro Kibayashi, Kazuhiro Watanabe, Tadashi KatohAbstract:An efficient method for the stereoselective synthesis of tetracyclic spirolactams is presented.
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spirocyclization of an n acyliminium ion with substituted pyridine stereoselective synthesis of tetracyclic spirolactams possessing the Pyridone nucleus
Heterocycles, 2010Co-Authors: Keiichi Takaya, Sakae Aoyagi, Chihiro Kibayashi, Kazuhiro Watanabe, Tadashi KatohAbstract:An efficient method for the stereoselective synthesis of tetracyclic spirolactams was developed based on a spirocyclization of an N-acyliminium ion with 2-methoxypyridine as the aromatic π-nucleophile.
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spirocyclization of an n acyliminium ion with substituted pyridine synthesis of tricyclic spirolactams possessing pyridine or Pyridone nucleus
Heterocycles, 2007Co-Authors: Tadashi Katoh, Keiichi Takaya, Sakae Aoyagi, Kazuhiro Watanabe, Chihiro KibayashiAbstract:Spirocyclization of an N-acyliminium ion with pyridine activated by a 2-methoxy substituent as an aromatic it-nucleophile was developed. The reactions proceeded in the presence of Bronsted acids at a high temperature, producing tricyclic spirolactams that possess the ability to act as conformationally constrained nicotine analogues.
Felix Plasser - One of the best experts on this subject based on the ideXlab platform.
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surface hopping dynamics using a locally diabatic formalism charge transfer in the ethylene dimer cation and excited state dynamics in the 2 Pyridone dimer
Journal of Chemical Physics, 2012Co-Authors: Felix Plasser, Giovanni Granucci, Jiri Pittner, Mario Barbatti, Maurizio Persico, Hans LischkaAbstract:In this work, the advantages of a locally diabatic propagation of the electronic wave function in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very stable results even in challenging cases of highly peaked nonadiabatic interactions. The method was applied to the simulation of transport phenomena in the stacked ethylene dimer radical cation and the hydrogen bonded 2-Pyridone dimer. Systematic tests showed the reliability of the method, in situations where standard methods relying on an adiabatic propagation of the wave function and explicit calculation of the nonadiabatic coupling terms exhibited significant numerical instabilities. Investigations of the ethylene dimer radical cation with an intermolecular distance of 7.0 A provided a quantitative description of diabatic charge trapping. For the 2-pyidone dimer, a complex dynamics was obtained: a very fast (<10 fs) initial S(2)∕S(1) internal conversion; subsequent excitation energy transfers with a characteristic time of 207 fs; and the occurrence of proton coupled electron transfer (PCET) in 26% of the trajectories. The computed characteristic excitation energy transfer time of 207 fs is in satisfactory agreement with the experimental value of 318 fs derived from the vibronic exciton splittings in a monodeuterated 2-Pyridone dimer complex. The importance of nonadiabatic coupling for the PCET related to the electron transfer was demonstrated by the dynamics simulations.
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surface hopping dynamics using a locally diabatic formalism charge transfer in the ethylene dimer cation and excited state dynamics in the 2 Pyridone dimer
Journal of Chemical Physics, 2012Co-Authors: Felix Plasser, Giovanni Granucci, Jiri Pittner, Mario Barbatti, Maurizio Persico, Hans LischkaAbstract:In this work, the advantages of a locally diabatic propagation of the electronic wave function in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very stable results even in challenging cases of highly peaked nonadiabatic interactions. The method was applied to the simulation of transport phenomena in the stacked ethylene dimer radical cation and the hydrogen bonded 2-Pyridone dimer. Systematic tests showed the reliability of the method, in situations where standard methods relying on an adiabatic propagation of the wave function and explicit calculation of the nonadiabatic coupling terms exhibited significant numerical instabilities. Investigations of the ethylene dimer radical cation with an intermolecular distance of 7.0 A provided a quantitative description of diabatic charge trapping. For the 2-pyidone dimer, a complex dynamics was obtained: a very fast (<10 fs) initial S2/S1 internal conversion; subsequent excitation energy transfers with a characteristic time of 20...
Chihiro Kibayashi - One of the best experts on this subject based on the ideXlab platform.
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spirocyclization of an n acyliminium ion with substituted pyridine stereoselective synthesis of tetracyclic spirolactams possessing the Pyridone nucleus
ChemInform, 2011Co-Authors: Keiichi Takaya, Sakae Aoyagi, Chihiro Kibayashi, Kazuhiro Watanabe, Tadashi KatohAbstract:An efficient method for the stereoselective synthesis of tetracyclic spirolactams is presented.
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spirocyclization of an n acyliminium ion with substituted pyridine stereoselective synthesis of tetracyclic spirolactams possessing the Pyridone nucleus
Heterocycles, 2010Co-Authors: Keiichi Takaya, Sakae Aoyagi, Chihiro Kibayashi, Kazuhiro Watanabe, Tadashi KatohAbstract:An efficient method for the stereoselective synthesis of tetracyclic spirolactams was developed based on a spirocyclization of an N-acyliminium ion with 2-methoxypyridine as the aromatic π-nucleophile.
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spirocyclization of an n acyliminium ion with substituted pyridine synthesis of tricyclic spirolactams possessing pyridine or Pyridone nucleus
Heterocycles, 2007Co-Authors: Tadashi Katoh, Keiichi Takaya, Sakae Aoyagi, Kazuhiro Watanabe, Chihiro KibayashiAbstract:Spirocyclization of an N-acyliminium ion with pyridine activated by a 2-methoxy substituent as an aromatic it-nucleophile was developed. The reactions proceeded in the presence of Bronsted acids at a high temperature, producing tricyclic spirolactams that possess the ability to act as conformationally constrained nicotine analogues.
Keiichi Takaya - One of the best experts on this subject based on the ideXlab platform.
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spirocyclization of an n acyliminium ion with substituted pyridine stereoselective synthesis of tetracyclic spirolactams possessing the Pyridone nucleus
ChemInform, 2011Co-Authors: Keiichi Takaya, Sakae Aoyagi, Chihiro Kibayashi, Kazuhiro Watanabe, Tadashi KatohAbstract:An efficient method for the stereoselective synthesis of tetracyclic spirolactams is presented.
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spirocyclization of an n acyliminium ion with substituted pyridine stereoselective synthesis of tetracyclic spirolactams possessing the Pyridone nucleus
Heterocycles, 2010Co-Authors: Keiichi Takaya, Sakae Aoyagi, Chihiro Kibayashi, Kazuhiro Watanabe, Tadashi KatohAbstract:An efficient method for the stereoselective synthesis of tetracyclic spirolactams was developed based on a spirocyclization of an N-acyliminium ion with 2-methoxypyridine as the aromatic π-nucleophile.
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spirocyclization of an n acyliminium ion with substituted pyridine synthesis of tricyclic spirolactams possessing pyridine or Pyridone nucleus
Heterocycles, 2007Co-Authors: Tadashi Katoh, Keiichi Takaya, Sakae Aoyagi, Kazuhiro Watanabe, Chihiro KibayashiAbstract:Spirocyclization of an N-acyliminium ion with pyridine activated by a 2-methoxy substituent as an aromatic it-nucleophile was developed. The reactions proceeded in the presence of Bronsted acids at a high temperature, producing tricyclic spirolactams that possess the ability to act as conformationally constrained nicotine analogues.
