Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Jen-Shiang K. Yu"'
Autor:
Jen-Shiang K. Yu, 尤禎祥
90
Ab initio calculations as well as density functional theories are utilized to study chemical spectroscopy and global potential surfaces with numerical methods. The subjects cover the first ionization energy of sulfenyl chlorides by Gaussian-2
Ab initio calculations as well as density functional theories are utilized to study chemical spectroscopy and global potential surfaces with numerical methods. The subjects cover the first ionization energy of sulfenyl chlorides by Gaussian-2
Externí odkaz:
http://ndltd.ncl.edu.tw/handle/88272745104732046967
Publikováno v:
The Journal of Organic Chemistry. 87:2501-2507
The mechanism of formation of the Breslow intermediate (BI) under aprotic conditions is investigated with density functional theory (DFT) calculations. The zwitterionic adduct (ZA) is formed by the first addition of an imidazolinylidene to benzaldehy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7018bdafec5529e8a4df8459bd3c28c6
https://doi.org/10.1021/acs.joc.1c02408
https://doi.org/10.1021/acs.joc.1c02408
Publikováno v:
Journal of the Chinese Chemical Society. 68:2060-2070
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2efdde44c350f5f1ca06c868f400fec1
https://doi.org/10.1002/jccs.202100310
https://doi.org/10.1002/jccs.202100310
Autor:
Chi Hsuan Liao, Wan Hsiang Lien, Ya Ting Kao, Tung-Kung Wu, Yi Ting Chen, Sheng Cih Huang, Jen Shiang K. Yu, Feng-Pai Chou, Hui Min Tsai, Chin-Yuan Chang
Publikováno v:
ChemCatChem. 13:4092-4098
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52826e28016cfae443e305029038d890
https://doi.org/10.1002/cctc.202100730
https://doi.org/10.1002/cctc.202100730
Autor:
Jen-Shiang K. Yu, Ming-Hsiu Hsieh
Publikováno v:
Physical Chemistry Chemical Physics. 23:27377-27384
Breslow intermediates are the key species in N-heterocyclic carbene-catalyzed reactions to promote the C–C bond formation. As the fragmentation and rearrangement of Breslow intermediates terminate the catalytic cycle of N-heterocyclic carbene, two
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf6fbc8ea6e16c7e8017b0006a11cc5a
https://doi.org/10.1039/d1cp03118j
https://doi.org/10.1039/d1cp03118j
Autor:
Jen-Shiang K. Yu, Gou Tao Huang
Publikováno v:
The Journal of Physical Chemistry A. 123:7803-7813
The model system of the diamidinate CrI–CrI complex is investigated by wave function theory (WFT) and Kohn–Sham density functional theory (KS-DFT). The multireference perturbation theory (RASPT2) estimates a stabilization energy of ca. 20 kcal mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1258dd4b1a78d68c1041ab12d4d88615
https://doi.org/10.1021/acs.jpca.9b04423
https://doi.org/10.1021/acs.jpca.9b04423
Publikováno v:
The Journal of Organic Chemistry. 83:15202-15209
NHC can catalyze benzoin condensation via the key Breslow intermediate. EPR spectroscopy recently confirmed the existence of the radical species, but its catalytic role is still unclear. Herein, we use density functional approaches to study the radic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::855fd8521cd77604dc835b11e838a0de
https://doi.org/10.1021/acs.joc.8b02483
https://doi.org/10.1021/acs.joc.8b02483
Publikováno v:
Angewandte Chemie International Edition. 56:15427-15431
Here we report the employment of the quintuply bonded dichromium amidinates [Cr{κ2-HC(N-2,6-iPr2C6H3)(N-2,6-R2C6H3)}]2 (R = iPr (1), Me (7)) as catalysts to mediate the [2+2+2] cyclotrimerization of terminal alkynes giving 1,3,5-trisubstituted benze
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7f257679139ff716e34b95686d48a42
https://doi.org/10.1002/anie.201709583
https://doi.org/10.1002/anie.201709583
Autor:
Gou-Tao Huang, Jen-Shiang K. Yu
Publikováno v:
ACS Catalysis. 7:8130-8133
The retro-aldol reaction catalyzed by pyruvate class II aldolase is investigated with QM/MM metadynamics; this enzyme transforms the substrate of 4-hydroxy-2-ketoacid into pyruvate and aldehyde through the aldol cleavage. The hydroxyl group of the su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e311a96213f24c49b7ca09e1ddaa3b7
https://doi.org/10.1021/acscatal.7b03398
https://doi.org/10.1021/acscatal.7b03398
Autor:
Chun Sheng Peng, Chuen Ru Li, Jia Hoa Lin, Chin-Hao Chang, Mei Hua Chen, Tung-Kung Wu, Yi Ting Chen, Jacek Gliniak, Jen-Shiang K. Yu
Publikováno v:
International Journal of Hydrogen Energy. 42:9784-9794
A series of [Ru 2 (CO) 5 (μ-SCH 2 CH 2 CH 2 S)PXS] complexes ( Ru 2 -S 2 -PXS , X = phosphine ligands, S = 1–8) have been synthesized and evaluated for their photocatalytic H 2 generation efficiencies from formic acid decomposition. The [Ru 2 (CO)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::125fcd3618f72c58dc4e0b2acccfa59a
https://doi.org/10.1016/j.ijhydene.2017.02.019
https://doi.org/10.1016/j.ijhydene.2017.02.019