Predicting the degree of aromaticity of novel carbaporphyrinoids; Physical Chemistry Chemical Physics; Vol. 17, iss. 21
| Parent link: | Physical Chemistry Chemical Physics.— , 1999- Vol. 17, iss. 21.— 2015.— [P. 14215-14222] |
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| Príomhchruthaitheoir: | |
| Údar corparáideach: | |
| Rannpháirtithe: | , |
| Achoimre: | Title screen Magnetically induced current densities have been calculated for dioxaporphyrin, dithiaporphyrin, true carbaporphyrins, and N-confused porphyrins using the gauge-including magnetically induced current (GIMIC) method. The current-strength susceptibilities (current strengths) have been obtained by numerically integrating the current flow passing selected chemical bonds. The current strength calculations yield very detailed information about the electron delocalization pathways of the molecules. The strength of the ring-current that circles around the porphyrinoid macroring is used to estimate the degree of molecular aromaticity. The studied porphyrinoid structures have been obtained by replacing the NH and N groups of porphin with formally isoelectronic moieties such as O, S, CH and CH2. Replacing an NH moiety of trans-porphin with isoelectronic O and S does not significantly change the current strengths and pathways, whereas substitution of N with an isoelectronic CH group leads to significant changes in the current pathway and current strengths. |
| Teanga: | Béarla |
| Foilsithe / Cruthaithe: |
2015
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| Ábhair: | |
| Rochtain ar líne: | http://dx.doi.org/10.1039/c5cp01306b |
| Formáid: | Leictreonach Caibidil leabhair |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=644629 |
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| 200 | 1 | |a Predicting the degree of aromaticity of novel carbaporphyrinoids |f R. R. Valiev, Fliegl Heike, Sundholm Dage | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: p. 14221-14222 (53 tit.)] | ||
| 330 | |a Magnetically induced current densities have been calculated for dioxaporphyrin, dithiaporphyrin, true carbaporphyrins, and N-confused porphyrins using the gauge-including magnetically induced current (GIMIC) method. The current-strength susceptibilities (current strengths) have been obtained by numerically integrating the current flow passing selected chemical bonds. The current strength calculations yield very detailed information about the electron delocalization pathways of the molecules. The strength of the ring-current that circles around the porphyrinoid macroring is used to estimate the degree of molecular aromaticity. The studied porphyrinoid structures have been obtained by replacing the NH and N groups of porphin with formally isoelectronic moieties such as O, S, CH and CH2. Replacing an NH moiety of trans-porphin with isoelectronic O and S does not significantly change the current strengths and pathways, whereas substitution of N with an isoelectronic CH group leads to significant changes in the current pathway and current strengths. | ||
| 461 | |t Physical Chemistry Chemical Physics |d 1999- | ||
| 463 | |t Vol. 17, iss. 21 |v [P. 14215-14222] |d 2015 | ||
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 700 | 1 | |a Valiev |b R. R. |c chemist |c Assistant of Tomsk Polytechnic University |f 1983- |g Rashid Rinatovich |3 (RuTPU)RU\TPU\pers\34114 |9 17654 | |
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| 701 | 0 | |a Sundholm Dage | |
| 712 | 0 | 2 | |a Национальный исследовательский Томский политехнический университет (ТПУ) |b Институт физики высоких технологий (ИФВТ) |b Кафедра общей химии и химической технологии (ОХХТ) |3 (RuTPU)RU\TPU\col\21253 |
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