Zobrazeno 1 - 10
of 47
pro vyhledávání: '"Jan M. A. Baas"'
Publikováno v:
Recueil des Travaux Chimiques des Pays-Bas. 99:175-178
A method is described for the calculation of reaction paths for the interconversion of conformers by forcing the internal rotation around one or more single bonds. The implementation of the method in a general computer program for molecular mechanics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4946f7219970328d50f44ac9394df4d6
https://doi.org/10.1002/recl.19800990507
https://doi.org/10.1002/recl.19800990507
Publikováno v:
Recueil des Travaux Chimiques des Pays-Bas. 88:1110-1114
By alkylation of benzene with t-butyl chloride in the presence of aluminium chloride, 1,4-di- and 1,3,5-tri-t-butylbenzene can be prepared in a simple manner. Several polyalkylbenzenes with one or more t-butyl groups have been made readily accessible
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c8ad667af34642950d1965d4ef80842
https://doi.org/10.1002/recl.19690880913
https://doi.org/10.1002/recl.19690880913
Publikováno v:
Recueil des Travaux Chimiques des Pays-Bas. 102:352-355
The barrier to the ring inversion of the title compound has been determined using dynamic 13C NMR: ΔG≠253 = 47.9 kJ·mol−1. Empirical force field calculations show that the (half-chair)chair(half-chair) ground state inverts in two equi-energetic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2422d78611a2f43e1f2f4ac154316e2
https://doi.org/10.1002/recl.19831020703
https://doi.org/10.1002/recl.19831020703
Publikováno v:
Recueil des Travaux Chimiques des Pays-Bas. 106:607-612
The conformations and pseudorotations of 1,3-dioxolane (1), cis- and trans-4,5-dimethyl-1,3-dioxolane (2 and 3) and the corresponding 2,2-dimethyl derivatives (4, 5 and 6) have been studied with molecular mechanics using the MM2 force field. Free pse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d743dabcd34375ba19a0c2cd32804ee2
https://doi.org/10.1002/recl.19871061202
https://doi.org/10.1002/recl.19871061202
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 90:697-706
The inversion of the (half-chair) chair conformers of cis-1, 2, 3, 4, 4a, 5, 8, 8a-octahydronaphthalene (1) and of its 1α, 4α-dimethyl derivative (2) are studied with molecular mechanics using the white and Bovill empirical force field. It is a mul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba5c36c27fa79cbe1ea95c49016dd481
https://doi.org/10.1002/bscb.19810900706
https://doi.org/10.1002/bscb.19810900706
Publikováno v:
Recueil des Travaux Chimiques des Pays-Bas. 100:59-61
The calculation of the enthalpy of activation for the interconversion of the equi-energetic chair conformers of all-cis-1,2,3,4,5,6-hexamethylcyclohexane (1), using five empirical force fields, gives rather poor results. A sizable negative entropy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a3d660fb1d7322087759f35f33b8f2d
https://doi.org/10.1002/recl.19811000205
https://doi.org/10.1002/recl.19811000205
Publikováno v:
Recueil des Travaux Chimiques des Pays-Bas. 101:336-338
The equilibria in the isomerisation of the methylcyclohexenes and methylenecyclohexane have been investigated in the temperature range of 413 to 523 K. ΔrH and ΔrS have been calculated from the experimental data for the following equilibria: methyl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8027e46e84bf0b225d805b8f4fb10ad3
https://doi.org/10.1002/recl.19821011003
https://doi.org/10.1002/recl.19821011003
Autor:
Jan M. A. Baas, Bastiaan van de Graaf, Adri C. T. van Duin, Jan W. de Leeuw, Trevor P. Bastow, Robert Alexander
Publikováno v:
Organic Geochemistry. 26:275-280
Evaluation of the relative stabilities of tetramethylnaphthalenes and dimethylphenanthrenes by means of molecular mechanics calculations allows one to predict the equilibrium mixture compositions for these groups of compounds. These equilibrium compo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b959078b273b8ea8907ee79948b4dc44
https://doi.org/10.1016/s0146-6380(97)00013-2
https://doi.org/10.1016/s0146-6380(97)00013-2
Publikováno v:
Liebigs Annalen. 1997:13-19
Geometrically fully-optimized transition structures are calculated for the Diels-Alder adducts of methyl propenoate and the 3-demethoxy derivatives of the dienes thebaine, 6-demethoxythebaine, 5β-methylthebaine, and 5β-methyl-6-demethoxythebaine us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3a4e3010cc6dc70945535117973a17e
https://doi.org/10.1002/jlac.199719970105
https://doi.org/10.1002/jlac.199719970105
Autor:
Martin P. Koopmans, Bart Hollanders, Bastiaan van de Graaf, Adri C. T. van Duin, Jan W. de Leeuw, René J.A. Smits, Jaap S. Sinninghe Damsté, Jan M. A. Baas
Publikováno v:
Organic Geochemistry. 24:587-591
Application of molecular mechanics enabled calculation of the rotational barrier between the two atropisomers of 2,3,5′,6-tetramethyl-2′-(2-butyl)biphenyl. The calculated energy barrier, 149.4 kJ/mol, is in good agreement with the experimental va
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::265f66861e7599f2b2fcef9997c14f35
https://doi.org/10.1016/0146-6380(96)00069-1
https://doi.org/10.1016/0146-6380(96)00069-1