Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2683-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2683-4 | ||
| 245 | 0 | 0 | |a Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization |h [Elektronische Daten] |c [Gleb Baryshnikov, Nataliya Karaush, Rashid Valiev, Boris Minaev] |
| 520 | 3 | |a A series of heterocyclic and hydrocarbon [8]circulenes (also named completely annelated tetraphenylenes) were studied by the NICS and GIMIC methods in order to describe their aromatic properties from the magnetic criterion point of view. According to calculations all the hetero[8]circulene molecules demonstrate the bifacial aromatic/antiaromatic nature. The inner octatetraene core of the studied [8]circulenes is characterized by the presence of paratropic ("antiaromatic”) ring currents, whereas the outer macrocycle constructed from the five- and six-membered rings possesses the magnetically-induced diatropic ("aromatic”) ring current. The hydrocarbon [8]circulenes studied in this work consist of a similar planar cyclooctatetraene core but they exhibit a rather different balance of magnetically-induced ring currents. Graphical Abstract Aromaticity of the completely annelated tetraphenylenes | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Antiaromaticity |2 nationallicence | |
| 690 | 7 | |a Aromaticity |2 nationallicence | |
| 690 | 7 | |a Gauge-including atomic orbitals |2 nationallicence | |
| 690 | 7 | |a Hetero[8]circulenes |2 nationallicence | |
| 690 | 7 | |a NICS indices |2 nationallicence | |
| 690 | 7 | |a Octatetraene ring |2 nationallicence | |
| 690 | 7 | |a Tetraphenylenes |2 nationallicence | |
| 700 | 1 | |a Baryshnikov |D Gleb |u Department of Organic Chemistry, Bogdan Khmelnitsky National University, blvd. Shevchenko 81, 18031, Cherkasy, Ukraine |4 aut | |
| 700 | 1 | |a Karaush |D Nataliya |u Department of Organic Chemistry, Bogdan Khmelnitsky National University, blvd. Shevchenko 81, 18031, Cherkasy, Ukraine |4 aut | |
| 700 | 1 | |a Valiev |D Rashid |u Tomsk State University, 36 Lenin Avenue, 634050, Tomsk, Russia |4 aut | |
| 700 | 1 | |a Minaev |D Boris |u Department of Organic Chemistry, Bogdan Khmelnitsky National University, blvd. Shevchenko 81, 18031, Cherkasy, Ukraine |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-9 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2683-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2683-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Baryshnikov |D Gleb |u Department of Organic Chemistry, Bogdan Khmelnitsky National University, blvd. Shevchenko 81, 18031, Cherkasy, Ukraine |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Karaush |D Nataliya |u Department of Organic Chemistry, Bogdan Khmelnitsky National University, blvd. Shevchenko 81, 18031, Cherkasy, Ukraine |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Valiev |D Rashid |u Tomsk State University, 36 Lenin Avenue, 634050, Tomsk, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Minaev |D Boris |u Department of Organic Chemistry, Bogdan Khmelnitsky National University, blvd. Shevchenko 81, 18031, Cherkasy, Ukraine |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-9 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||