Zobrazeno 1 - 10
of 73
pro vyhledávání: '"J. Arriau"'
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 89:71-82
The tautomerism of three classes of related compounds (imines, hydrazones and oximes) has been examined by means of the CNDO/2 and PCILO methods with complete geometry optimization. The calculated geometries agree with the experimental ones but the N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60553b0e2ed371b9dd69f2f7012dc8b6
https://doi.org/10.1002/bscb.19800890110
https://doi.org/10.1002/bscb.19800890110
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 87:27-39
An experimental and theoretical study of the UV absorption spectra of bithiophens indicates that non planar conformations are predominant in vapour phase and non polar solutions. The existence of steric strain within dibramobithiophens induces an inc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::351e0333b381cc3d4b938bc4063a54df
https://doi.org/10.1002/bscb.19780870105
https://doi.org/10.1002/bscb.19780870105
Autor:
P. Meunier, Et J. Arriau
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 89:353-358
The experimental and theoretical study of electronic absorption spectra (UV) of dithienyl sulfides shows that non planar conformations are favored in vapour phase and in solution. The presence of halogen atoms in positions “ortho” to the junction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ed2f40e39d495ee283d2a12b90e99d8
https://doi.org/10.1002/bscb.19800890505
https://doi.org/10.1002/bscb.19800890505
Publikováno v:
Journal of Molecular Structure. 40:109-116
The PCILO method is used to study the conformations of the dithieno-(c,e)-dihydroazepin, and of the oxepin and thiepin analogues. The optimization of all the parameters of the seven membered ring is achieved by using the steepest gradient method. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9386a7bff302ff0f47d04c0ab8493c6
https://doi.org/10.1016/0022-2860(77)80010-0
https://doi.org/10.1016/0022-2860(77)80010-0
Publikováno v:
Tetrahedron. 30:1225-1229
Resume Une approche systematique de l'influence des substituants sur l'equilibre tautomere des pyrazoline-5-ones est tente par le biais d'une methode semi-empirique de type HMO avec technique iterative. Les resultats obtenus sont compatibles avec les
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eae40f5ab67fa36ae37da33dc6363aeb
https://doi.org/10.1016/s0040-4020(01)97294-1
https://doi.org/10.1016/s0040-4020(01)97294-1
Publikováno v:
Journal of Organometallic Chemistry. 117:27-33
Titanium compounds TiX4, TiX3+, TiX3· and TiX3- (X = H and Cl) are studied theoretically and compared to the analogous carbon and silicon compounds. Geometrical differences appear, especially between MX3+ cations. Some theoretical results are also g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbccb584da447a33121a7a1b8063c615
https://doi.org/10.1016/s0022-328x(00)87983-8
https://doi.org/10.1016/s0022-328x(00)87983-8
Publikováno v:
Journal of Heterocyclic Chemistry. 11:1013-1016
Plusieurs modeles theoriques ont ete appliques a l'etude de la reactivite de quatre systemes helerocycliques du type imidazo [1,2]azine, et les resultats obtenus ont ete compares.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::304494d0deb66bfaaa330d1b0ffa21bf
https://doi.org/10.1002/jhet.5570110629
https://doi.org/10.1002/jhet.5570110629
Publikováno v:
Journal of Heterocyclic Chemistry. 13:231-236
Les spectres photoelectroniques de derives de monosuhstitution du thieno[2,3-b]thiophene (halogene et methyle) out ete analyses. Les attributions proposees sont confirmees par les effets des di, tri et tetrasubstitutions, et en bon accord avec un cal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::663b5819a46ef71ab4d99127e1121731
https://doi.org/10.1002/jhet.5570130207
https://doi.org/10.1002/jhet.5570130207
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 139:25-33
MS-Xα study of the electronic structure of oxanions XO4n− (X = P, S, As and Se). Ionization potentials of oxanions XO4n− where X = P, S, As and Se were calculated by using the MS-Xα method. Excellent agreement is obtained with the observed phot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::242022fdc4b430c842bc116e0d0c5264
https://doi.org/10.1016/0166-1280(86)80104-x
https://doi.org/10.1016/0166-1280(86)80104-x
Publikováno v:
Tetrahedron. 30:1353-1363
Resume Les spectres electroniques d'absorption d'arylazopyrazolones substituees ont ete calcules a l'aide des methodes semi-empiriques de la Chimie Theorique: Pariser-Pair-Pople et Huckel de type ω. Les donnees theoriques sont comparees aux spectres
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2bf09e782772ec7101856dd73368594e
https://doi.org/10.1016/s0040-4020(01)97247-3
https://doi.org/10.1016/s0040-4020(01)97247-3