| 000 | 02507naa a2200349 4500 | ||
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| 001 | vtls000787707 | ||
| 003 | RU-ToGU | ||
| 005 | 20230319163624.0 | ||
| 007 | cr | | ||
| 008 | 201106s2018 enk s 000 0 eng d | ||
| 024 | 7 |
_a10.1039/9781788010719-00001 _2doi |
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| 035 | _ato000787707 | ||
| 040 |
_aRU-ToGU _brus _cRU-ToGU |
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| 245 | 1 | 0 |
_aTheoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds _cH. Fliegl, R. R. Valiev, F. Pichierri, D. Sundholm |
| 336 | _aТекст | ||
| 337 | _aэлектронный | ||
| 504 | _aБиблиогр.: 269 назв. | ||
| 520 | 3 | _aThe present review gives an overview over different theoretical approaches to study the aromaticity of porphyrins and porphyrin based compounds with the focus on magnetically induced current densities including recent developments and applications in our groups. Observed trends as well as new visualization options for current densities are presented. It is shown that new insights can be obtained for porphyrin based compounds by complementing experimental work with computed current densities. A thorough current density analysis can lead to novel viewpoints and detailed interpretations of experimental findings as compared to many other approaches. Current density studies might also serve as inspiration for future experimental works. Merely a visual inspection of the current density might not be sufficient and should therefore always be accompanied by an integration analysis of the current flow, which yields accurate current-density pathways. Recent attempts to link calculated current strength susceptibilities of antiaromatic porphyrinoids to optical properties and magnetizabilities are discussed. | |
| 653 | _aпорфириноиды | ||
| 653 | _aароматические свойства | ||
| 653 | _aтеоретические исследования | ||
| 655 | 4 |
_aстатьи в сборниках _9879352 |
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| 700 | 1 |
_aValiev, Rashid R. _989181 |
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| 700 | 1 |
_aPichierri, Fabio _9256065 |
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| 700 | 1 |
_aSundholm, Dage _9137316 |
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| 700 | 1 |
_aFliegl, Heike _9137315 |
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| 773 | 0 |
_tChemical modelling _dCambridge, 2018 _gVol. 14. P. 1-42 _kSPR - Chemical modelling _z9781788010047 |
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| 852 | 4 | _aRU-ToGU | |
| 856 | 4 | _uhttp://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000787707 | |
| 908 | _aстатья | ||
| 999 | _c173940 | ||