| 000 | 02978nlm1a2200361 4500 | ||
|---|---|---|---|
| 001 | 648157 | ||
| 005 | 20231030040826.0 | ||
| 035 | _a(RuTPU)RU\TPU\network\13314 | ||
| 035 | _aRU\TPU\network\12718 | ||
| 090 | _a648157 | ||
| 100 | _a20160512a2016 k y0engy50 ba | ||
| 101 | 0 |
_aeng _deng |
|
| 102 | _aGB | ||
| 135 | _adrcn ---uucaa | ||
| 181 | 0 | _ai | |
| 182 | 0 | _ab | |
| 200 | 1 |
_aNew insights into aromatic pathways of carbachlorins and carbaporphyrins based on calculations of magnetically induced current densities _fI. Benkyi [et al.] |
|
| 203 |
_aText _celectronic |
||
| 300 | _aTitle screen | ||
| 320 | _a[References: p. 11939-11941 (81 tit.)] | ||
| 330 | _aMagnetically induced current densities have been calculated and analyzed for a number of synthesized carbachlorins and carbaporphyrins using density functional theory and the gauge including magnetically induced current (GIMIC) method. Aromatic properties have been determined by using accurate numerical integration of the current flow yielding reliable current strengths and pathways that are related to the degree of aromaticity and the aromatic character of the studied molecules. All investigated compounds are found to be aromatic. However, the obtained aromatic pathways differ from those previously deduced from spectroscopic data and magnetic shielding calculations. For all studied compounds, the ring current divides into an outer and an inner branch at each pyrrolic subring, showing that all π-electrons of the pyrrolic rings take part in the delocalization pathway. The calculations do not support the common notion that the main share of the current takes the inner route at the pyrrolic rings without an inner hydrogen and follows an 18π aromatic pathway. The aromatic pathways of the investigated carbaporphyrins and carbachlorins are very similar, since the current strength viathe CβCβ′ bond of the cyclopentadienyl ring of the carbaporphyrins is almost as weak as the current density passing the corresponding saturated Cβ-Cβ′ bond of the carbachlorins. | ||
| 461 |
_tPhysical Chemistry Chemical Physics _d1999- |
||
| 463 |
_tVol. 18, iss. 17 _v[P. 11932-11941] _d2016 |
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| 610 | 1 | _aэлектронный ресурс | |
| 610 | 1 | _aтруды учёных ТПУ | |
| 701 | 1 |
_aBenkyi _bI. _gIsaak |
|
| 701 | 1 |
_aFliegl _bH. _gHeike |
|
| 701 | 1 |
_aValiev _bR. R. _cchemist _cAssistant of Tomsk Polytechnic University _f1983- _gRashid Rinatovich _2stltpush _3(RuTPU)RU\TPU\pers\34114 |
|
| 701 | 1 |
_aSundholm _bD. _gDage |
|
| 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 _c20160512 _gRCR |
|
| 856 | 4 | _uhttp://dx.doi.org/10.1039/C5CP06987D | |
| 942 | _cCF | ||