Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Greet Raspoet"'
Publikováno v:
Journal of Physical Organic Chemistry. 13:46-56
The protonation and hydration of carbon suboxide (O=C=C=C=O) were studied by ab initio molecular orbital methods. While the geometries of the stationary points were optimized using MP2/6-31G(d,p) calculations, relative energies were estimated using Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2125c2154220c4aacdc0a7ab99cdb53a
https://doi.org/10.1002/(sici)1099-1395(200001)13:1<46::aid-poc195>3.0.co
https://doi.org/10.1002/(sici)1099-1395(200001)13:1<46::aid-poc195>3.0.co
Autor:
Greet Raspoet, Minh Tho Nguyen
Publikováno v:
Canadian Journal of Chemistry. 77:817-829
New insights into the detailed mechanism of the hydration of ketene yielding acetic acid (H2C=C=O + H2O →> CH3COOH) were obtained by theoretical methods in both gas phase and solution. While gas phase calculations were performed using ab initio mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d33df40db4bf212e0bee0bd0162053d
https://doi.org/10.1139/v99-090
https://doi.org/10.1139/v99-090
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :813-820
A theoretical study of the hydration of a model ketene imine (R2CCNH) and carbodiimide (RNCNR) has been undertaken. The detailed hydration mechanism of the simplest cumulenes by water and water clusters (HXCNH + n H2O→H2XCONH2 + (n – 1) H2O, n =
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1d7b33b3e0f17d3d7179e2ca8db21f9
https://doi.org/10.1039/a809092k
https://doi.org/10.1039/a809092k
Publikováno v:
The Journal of Physical Chemistry A. 103:171-177
Attempts have been made to resolve a discrepancy in the recent literature concerning the thiol−thione tautomerism of monothioformic acid. Whereas Kato et al. (J. Am. Chem. Soc. 1996, 118, 1262) reported that the thione acid [RC(S)OH] exists predomi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c48aaa004095b4f4a8af15c9a8a981a7
https://doi.org/10.1021/jp983298c
https://doi.org/10.1021/jp983298c
Publikováno v:
The Journal of Organic Chemistry. 63:9669-9677
The amination reaction of ketenes has been studied both theoretically and experimentally as a model reaction for amide bond formation. Calculations are performed using both ab initio molecular orbital theory (MO) and density functional theory (DFT) m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5fdda602d1d5203eba6846bb96d1da4
https://doi.org/10.1021/jo980642t
https://doi.org/10.1021/jo980642t
Publikováno v:
The Journal of Organic Chemistry. 63:6878-6885
A kinetic and mechanistic investigation of the catalyzed alcoholysis of isocyanates was undertaken. Both experimental and theoretical results showed that the alcoholysis should be understood by a multimolecular intervention of the alcohols. The alcoh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71f06515ddd487c7d099296616e289c1
https://doi.org/10.1021/jo9806411
https://doi.org/10.1021/jo9806411
Publikováno v:
The Journal of Physical Chemistry A. 101:7379-7388
The detailed reaction pathways for the hydration of carbon dioxide by water and water clusters containing two, three, and four water molecules (CO2 + nH2O → H2CO3 + (n − 1)H2O, n = 1−4) have been investigated in both gas phase and aqueous solut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::41cff167619895c2560cfe446c5e3ddc
https://doi.org/10.1021/jp9701045
https://doi.org/10.1021/jp9701045
Publikováno v:
Journal of the American Chemical Society. 119:2552-2562
Substituent and solvent effects on the reaction pathway of the Beckmann rearrangement were studied. Energy surfaces of the isolated gas phase systems were mapped out using ab initio MO calculations at the MPn and QCISD(T) levels with basis sets rangi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6e3e69f92b49e70415ea7379a4771e1
https://doi.org/10.1021/ja962364q
https://doi.org/10.1021/ja962364q
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :821-826
Ab initio calculations have been performed to probe the mechanism of the Beckmann rearrangement of formaldehyde oxime in concentrated sulfuric acid or in oleum solution (H2SO4 + S2O7 ). In the gas phase, the most favoured reaction path is: protonatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38343f9aa3b3451fb27e639afe3e6b1e
https://doi.org/10.1039/a604240f
https://doi.org/10.1039/a604240f
Publikováno v:
The Journal of Physical Chemistry. 99:11883-11888
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14ac6155d9736f50d34558d358aefcea
https://doi.org/10.1021/j100031a015
https://doi.org/10.1021/j100031a015