Zobrazeno 1 - 10
of 367
pro vyhledávání: '"Shinichi Yamabe"'
Publikováno v:
Food Chemistry: Molecular Sciences, Vol 4, Iss , Pp 100080- (2022)
Degradation reaction paths starting from riboflavin (RF) were investigated using DFT (density functional theory) as the first attempt to reveal their elementary processes. Photochemical reactions were followed in the lowest triplet spin state, “(T)
Externí odkaz:
https://doaj.org/article/3f8dea99615349dd9a1b868b4f0be31e
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 1765-1774 (2014)
The Strecker reaction of acetaldehyde, NH3, and HCN to afford alanine was studied by DFT calculations for the first time, which involves two reaction stages. In the first reaction stage, the aminonitrile was formed. The rate-determining step is the d
Externí odkaz:
https://doaj.org/article/43815cbcac11499fac1f7dab5fb57929
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 259-270 (2014)
Wolff–Kishner reduction reactions were investigated by DFT calculations for the first time. B3LYP/6-311+G(d,p) SCRF=(PCM, solvent = 1,2-ethanediol) optimizations were carried out. To investigate the role of the base catalyst, the base-free reaction
Externí odkaz:
https://doaj.org/article/0b2c5c453158446a907099cfb2ef8601
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 9, Iss 1, Pp 1073-1082 (2013)
A Bamberger rearrangement of N-phenylhydroxylamine, Ph–N(OH)H, to p-aminophenol was investigated by DFT calculations for the first time. The nitrenium ion, C6H5–NH+, suggested and seemingly established as an intermediate was calculated to be abse
Externí odkaz:
https://doaj.org/article/8051d6f6e2d847c7a61fc227eb95c866
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 9, Iss 1, Pp 476-485 (2013)
Two Prins reactions were investigated by the use of DFT calculations. A model composed of R–CH=CH2 + H3O+(H2O)13 + (H2C=O)2, R = Me and Ph, was adopted to trace reaction paths. For both alkenes, the concerted path forming 1,3-diols was obtained as
Externí odkaz:
https://doaj.org/article/632a16081bca4769ab5104281a25355d
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 9, Iss 1, Pp 185-196 (2013)
Reaction paths of base-catalyzed hydrolyses of isoelectronic substrates, Ph–C(=O)–X–Et [X = O (ethyl benzoate) and X = NH (N-ethylbenzamide)], were traced by DFT calculations. To simulate bond interchanges accompanied by proton transfers, a clu
Externí odkaz:
https://doaj.org/article/3a21110f7a6343a7b6e3d0cafbd386e3
Publikováno v:
The Journal of Physical Chemistry A. 125:9346-9354
The relationship between the lactim-lactam tautomerization and the free-radical scavenging reaction in vitamin B9 [folic acid (FA)] was investigated by density functional theory calculations. 6-Methylpterin was also adopted for the detailed analyses
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc32833d0a4e7a8f51921d17776f726f
https://doi.org/10.1021/acs.jpca.1c06678
https://doi.org/10.1021/acs.jpca.1c06678
Publikováno v:
Organicbiomolecular chemistry. 20(26)
A transamination reaction in the first stage from an internal aldimine ([PLP-model]) and (S)-alanine to pyridoxamine-5′-phosphate (PMP) and pyruvic acid was investigated by DFT calculations. An important role of the phosphate group was suggested.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99401ee312df9e8af57e74818ad90d78
https://pubmed.ncbi.nlm.nih.gov/35748359
https://pubmed.ncbi.nlm.nih.gov/35748359
Publikováno v:
ChemistrySelect. 5:9184-9194
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1a140a22226db83516faabd15a0e7a5
https://doi.org/10.1002/slct.202002139
https://doi.org/10.1002/slct.202002139
Publikováno v:
The Journal of Physical Chemistry B. 124:1374-1382
Density functional theory (DFT) calculations of reactions between 2′-deoxyguanosine (dR-Gua) and hydroxyl radical (HO•) with water molecules (H2O)n, n = 0, 1, and 2, were carried out. The HO• addit...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64d331c0de2b4902458f2f274811d90b
https://doi.org/10.1021/acs.jpcb.9b10330
https://doi.org/10.1021/acs.jpcb.9b10330