| 000 | 03113nlm1a2200373 4500 | ||
|---|---|---|---|
| 001 | 647578 | ||
| 005 | 20231030040808.0 | ||
| 035 | _a(RuTPU)RU\TPU\network\12718 | ||
| 035 | _aRU\TPU\network\9724 | ||
| 090 | _a647578 | ||
| 100 | _a20160415a2016 k y0engy50 ba | ||
| 101 | 0 |
_aeng _deng |
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| 102 | _aGB | ||
| 135 | _adrcn ---uucaa | ||
| 181 | 0 | _ai | |
| 182 | 0 | _ab | |
| 200 | 1 |
_aAromaticity of the doubly charged [8]circulenes _fG. V. Baryshnikov [et al.] |
|
| 203 |
_aText _celectronic |
||
| 300 | _aTitle screen | ||
| 320 | _a[References: p. 8991-8991 (76 tit.)] | ||
| 330 | _aMagnetically induced current densities and current pathways have been calculated for a series of fully annelated dicationic and dianionic tetraphenylenes, which are also named [8]circulenes. The gauge including magnetically induced current (GIMIC) method has been employed for calculating the current density susceptibilities. The aromatic character and current pathways are deduced from the calculated current density susceptibilities showing that the neutral [8]circulenes have two concentric pathways with aromatic and antiaromatic character, respectively. The inner octatetraene core (the hub) is found to sustain a paratropic (antiaromatic) ring current, whereas the ring current along the outer part of the macrocycle (the rim) is diatropic (aromatic). The neutral [8]circulenes can be considered nonaromatic, because the sum of the ring-current strengths of the hub and the rim almost vanishes. The aromatic character of the doubly charged [8]circulenes is completely different: the dianionic [8]circulenes and the OC-, CH-, CH2-, SiH-, GeH-, SiH2-, and GeH2-containing dicationic species sustain net diatropic ring currents i.e., they are aromatic, whereas the O-, S-, Se-, NH-, PH- and AsH-containing dicationic [8]circulenes are strongly antiaromatic. The present study also shows that GIMIC calculations on the [8]circulenes provide more accurate information about the aromatic character than that obtained using local indices such as nuclear-independent chemical shifts (NICSs) and 1H NMR chemical shifts. | ||
| 461 |
_tPhysical Chemistry Chemical Physics _d1999- |
||
| 463 |
_tVol. 18, iss. 3 _v[P. 8980-8992] _d2016 |
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| 610 | 1 | _aэлектронный ресурс | |
| 610 | 1 | _aтруды учёных ТПУ | |
| 701 | 1 |
_aBaryshnikov _bG. V. _gGleb Vladimirovich |
|
| 701 | 1 |
_aValiev _bR. R. _cchemist _cAssistant of Tomsk Polytechnic University _f1983- _gRashid Rinatovich _2stltpush _3(RuTPU)RU\TPU\pers\34114 |
|
| 701 | 1 |
_aKaraush _bN. N. _gNataljya Nikolaevna |
|
| 701 | 1 |
_aSundholm _bD. _gDage |
|
| 701 | 1 |
_aMinaev _bB. F. _gBoris Filippovich |
|
| 712 | 0 | 2 |
_aНациональный исследовательский Томский политехнический университет (ТПУ) _bИнститут физики высоких технологий (ИФВТ) _bКафедра общей химии и химической технологии (ОХХТ) _h7617 _2stltpush _3(RuTPU)RU\TPU\col\21253 |
| 801 | 2 |
_aRU _b63413507 _c20160415 _gRCR |
|
| 856 | 4 | _uhttp://dx.doi.org/10.1039/C6CP00365F | |
| 942 | _cCF | ||