Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Sian T. Howard"'
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :899-905
Taking formamidine (gas phase proton affinity ≈950 kJ mol−1) and guanidine (gas phase proton affintiy ≈990 kJ mol−1) as the prototype iminoamines with resonance-stabilized cations, similar non-cyclic analogs based on a conjugated carbon atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d16de88c91127cdff1f4f70cf230a53
https://doi.org/10.1039/b200899h
https://doi.org/10.1039/b200899h
Publikováno v:
Molecular Physics. 97:913-918
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae89da48d1a81eec65e15bf65f9a4d28
https://doi.org/10.1080/002689799163334
https://doi.org/10.1080/002689799163334
Publikováno v:
Molecular Physics. 97:913-918
The conformations of a number of cyano-substituted aromatic model mesogens with actual or potential application in liquid crystals have been obtained using density functional B-LYP/6-311G(d) methodology. Dipole polarizability tensors have been comput
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c889705287696a65d2a1680ccef6dea8
https://doi.org/10.1080/00268979909482893
https://doi.org/10.1080/00268979909482893
Autor:
Ian Andrew Fallis, Sian T. Howard
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :2501-2506
The conformers of the title compound and its (gas phase) complexes with alkali metal cations and some molecular cations have been structurally optimized at HF/3-21G and HF/6-31G* levels of theory, with extended basis set single-point DFT calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fd7b2b6fa2d19ab511cd9f52df8dcc0
https://doi.org/10.1039/a905461h
https://doi.org/10.1039/a905461h
Publikováno v:
Tetrahedron. 54:3533-3548
By careful selection of ‘angular’ substituents it is possible to induce sizeable deformations of benzene ring structures, which correspond to bond length alternation. Ab initio calculations are used to explore the range of this effect in 1,3,5-tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3a1992d7239fde08fa7fc37f839ff70
https://doi.org/10.1016/s0040-4020(98)00087-8
https://doi.org/10.1016/s0040-4020(98)00087-8
Autor:
Alexander F. Pozharskii, M. G. Koroleva, Zoya A. Starikova, Olga V. Dyablo, Sian T. Howard, E. V. Sennikova
Publikováno v:
Mendeleev Communications. 13:180-182
N-Amino derivatives (as picrates) of 1-dimethylamino-8-methylaminonaphthalene 5 and 5-dimethylamino-6-methylaminoace-naphthene 6 have been prepared by the electrophilic amination of 5 and 6 with O-picrylhydroxylamine.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7bd0524168ac42b2fb51ed14c750507d
https://doi.org/10.1070/mc2003v013n04abeh001800
https://doi.org/10.1070/mc2003v013n04abeh001800
Autor:
Jane R. Hanrahan, David E. Hibbs, Than Ha Nguyen, Paul W. Groundwater, Sian T. Howard, James Alexis Platts
Publikováno v:
The journal of physical chemistry. A. 116(23)
The experimental charge density distributions in a host-guest complex have been determined. The host, 1,4-bis[[(6-methylpyrid-2-yl)amino]carbonyl]benzene (1) and guest, adipic acid (2). The molecular geometries of 1 and 2 are controlled by the presen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bab78f5e19e9696dacbcb6e8a0592c37
https://pubmed.ncbi.nlm.nih.gov/22548484
https://pubmed.ncbi.nlm.nih.gov/22548484
Publikováno v:
The Journal of Organic Chemistry. 59:4647-4651
The structures of 1,8-bis(dimethylamino)naphthalene and its protonated forms have been determined by ab initio geometry optimization. The title compound is found to possess C 2 symmetry in the gas phase, and the N(C 10 H 6 )N fragment is markedly non
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bcf34990e27f6c91c5e933ddda3cc747
https://doi.org/10.1021/jo00095a046
https://doi.org/10.1021/jo00095a046
Publikováno v:
ChemInform. 26
The structures of 1,8-bis(dimethylamino)naphthalene and its protonated forms have been determined by ab initio geometry optimization. The title compound is found to possess C 2 symmetry in the gas phase, and the N(C 10 H 6 )N fragment is markedly non
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::123839f0b36d6551c2eedd6d65a9d760
https://doi.org/10.1002/chin.199506028
https://doi.org/10.1002/chin.199506028
Publikováno v:
Journal of computational chemistry. 26(12)
The various conformers of the dicarboxylic acids HO2C--(CH2)n--CO2H, n = 1-4, were obtained using density functional methods (DFT), both in the gas phase and in the aqueous phase using a polarized continuum model (PCM). Several new conformers were id
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7936e93d062bfcbad85d7e2bc9209a3c
https://pubmed.ncbi.nlm.nih.gov/15962275
https://pubmed.ncbi.nlm.nih.gov/15962275