Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Stephen Marriott"'
Publikováno v:
Journal of Physical Organic Chemistry. 4:479-484
Theoretical calculations with the ab initio molecular orbital STO-3G basis set on the effect of trihydration on the relative acidities of 3- and 4-substituted phenols, 4-substituted quinuclidinium ions and 4-substituted bicyclo [2.2.2]octylammonium i
Autor:
Stephen Marriott, A. Cook, William Adcock, Frederick Anvia, M. Taagera, Robert W. Taft, R. W. Topsom, Peter J. Duggan, Graeme Butt, C. A. Grob, J. Rowe
Publikováno v:
Journal of Physical Organic Chemistry. 4:353-360
Gas-phase acidities are reported for series of substituted quinuclidinium and bicyclo [2.2.2] octylammonium ions. Ab initio calculations are also reported for these equilibria at the STO-3G and 3-21G (for the quinuclidines) bases and can be used to e
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 205:261-265
The stabilities of a series of 4-substituted pyrylium salts have been compared with those of the correspondingly substituted benzenes using the ab initio STO-3G basis set. It is shown that marked field and resonance effects operate in the pyrylium sa
Publikováno v:
The Journal of Physical Chemistry. 94:5220-5221
The structures of o-, m-, and p-dinitrosobenzenes have been studied at the ab initio STO-3G and 3-21G basis levels. There is no evidence for any additional effects compared to nitrosobenzene as a model. A study of 1,2-dinitrosoethylenes gave similar
Autor:
Stephen Marriott, Ronald D. Topsom
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 89:83-91
Dipole moments and atomic electron populations have been calculated for a series of simple organic molecules by ab initio molecular orbital theory using various basis sets. The effect of geometry optimization on these properties is examined. It is sh
Publikováno v:
J. Chem. Soc., Perkin Trans. 2. :457-460
Ab initio molecular orbital calculations are reported for the π-electron transfer to or from the substituent for 20 monosubstituted benzenes, both at the minimal STO-3G basis set and at the split-valence 4-31 G basis set. Evidence from i.r. intensit
Autor:
Ronald D. Topsom, Stephen Marriott
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 110:337-340
Standard bond lengths are proposed for a wide variety of bond lengths involving first row elements. These were obtained as average values from a large number of calculations made at the ab initio molecular orbital 4-31G level with geometry optimizati
Autor:
Stephen Marriott, Ronald D. Topsom
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 106:277-286
Molecular orbital calculations at the ab initio STO-3G, 4-31G and 6-31G* level have been used to investigate electron populations in monosubstituted benzenes, ethylenes and acetylenes. It is shown that the π-electron transfers to or from the substit
Theoretical studies of the inductive effect. IV. A theoretical scale of substituent field parameters
Autor:
Ronald D. Topsom, Stephen Marriott
Publikováno v:
Journal of the American Chemical Society. 106:7-10
Calculs MO ab initio (3-21 G, 4-31 G) d'une echelle d'effet de champ de substituant convenant en phase gazeuse et dans les solvants non polaires, pour 50 substituants, en utilisant trois modeles. Discussion de l'impossibilite d'obtenir une echelle un
Autor:
Douglas W. MacIntyre, Ronald D. Topsom, Stephen Marriott, Ellak I. von Nagy-Felsobuki, Robert W. Taft, William F. Reynolds, Photis Dais
Publikováno v:
Journal of the American Chemical Society. 105:378-384