Zobrazeno 1 - 4
of 4
pro vyhledávání: '"P. U. Biedermann"'
Publikováno v:
ChemInform. 28
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c1ef7f383fc613839e86ecb393c7df2
https://doi.org/10.1002/chin.199733132
https://doi.org/10.1002/chin.199733132
Publikováno v:
ChemInform. 28
Ab initio calculations using conventional (HF/6-31G* and MP2/6-31G*) and density functional theory (B-LYP/6-31G*) methods have been used to determine the structures of the [n]fulvene and [n,m]fulvalene (n, m = 3, 5, 7) series of molecules, with parti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfdb1f269c5589674dea1f10611a00f4
https://doi.org/10.1002/chin.199733020
https://doi.org/10.1002/chin.199733020
Publikováno v:
The Journal of organic chemistry. 64(10)
In a systematic ab initio study, the Hartree-Fock, B3LYP density functional, and MP2 methods are employed to calculate the bowl-to-bowl inversion barrier of corannulene (1). Basis sets ranging from a minimal basis (STO-3G) to a double polarized valen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::096c9760838e138e6430d522cc3f5495
https://pubmed.ncbi.nlm.nih.gov/11674494
https://pubmed.ncbi.nlm.nih.gov/11674494
Publikováno v:
The Journal of organic chemistry. 62(7)
Ab initio calculations using conventional (HF/6-31G and MP2/6-31G) and density functional theory (B-LYP/6-31G) methods have been used to determine the structures of the [n]fulvene and [n,m]fulvalene (n, m = 3, 5, 7) series of molecules, with particul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84512bf0946ae9854b7f970b4bee4739
https://pubmed.ncbi.nlm.nih.gov/11671506
https://pubmed.ncbi.nlm.nih.gov/11671506