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090			_a659499
100			_a20190222a2018 k y0engy50 ba
101	0		_aeng
135			_adrcn ---uucaa
181		0	_ai
182		0	_ab
200	1		_aThe aromaticity of verdazyl radicals and their closed-shell charged species _fR. R. Valiev [et al.]
203			_aText _celectronic
300			_aTitle screen
330			_aThe aromaticity of fourteen 3-oxo-verdazyl (1–8, 15) and Kuhn verdazyl (9–14) radicals with different substituents has been investigated computationally using the gauge-including magnetically induced current-density (GIMIC) method. The strength of the local and global diatropic and paratropic ring current has been obtained by performing numerical integration of the current density flow. Detailed studies of the current densities show that the aromatic character of the verdazyl ring obeys Huckel's aromaticity rule. The cations with formally 6? electrons in the verdazyl ring are weakly aromatic and the anions with 8? electrons are antiaromatic. The verdazyl ring of the neutral radicals is found to be weakly antiaromatic. The studied molecules sustain a significant global diatropic ring current that flows around the verdazyl and the phenyl rings suggesting that there is a strong coupling between the rings. For the 3-oxo-verdazyl cations, the global ring current is weaker. The spin-current density of the radicals is paratropic forming a ring current in the studied 3-oxo-verdazyls, whereas in the Kuhn verdazyls we found that the spin current density is mainly localized on the nitrogens. The calculated ionization potentials are also compared to the values deduced from cyclic voltammetry data.
333			_aРежим доступа: по договору с организацией-держателем ресурса
461			_tNew Journal of Chemistry
463			_tVol. 42, iss. 24 _v[P. 19987-19994] _d2018
610	1		_aэлектронный ресурс
610	1		_aтруды учёных ТПУ
610	1		_aвердазильные радикалы
610	1		_aзаряженные частицы
701		1	_aValiev _bR. R. _cchemist _cAssistant of Tomsk Polytechnic University _f1983- _gRashid Rinatovich _2stltpush _3(RuTPU)RU\TPU\pers\34114
701		1	_aDrozdova _bA. K. _gAnna
701		1	_aPetunin _bP. V. _cchemist _cEngineer of Tomsk Polytechnic University _f1982- _gPavel Vasilievich _2stltpush _3(RuTPU)RU\TPU\pers\36904
701		1	_aPostnikov _bP. S. _corganic chemist _cSenior Lecturer of Tomsk Polytechnic University, Candidate of chemical sciences _f1984- _gPavel Sergeevich _2stltpush _3(RuTPU)RU\TPU\pers\31287
701		1	_aTrusova _bM. E. _corganic chemist _cAssociate professor of Tomsk Polytechnic University, Candidate of chemical sciences _f1982- _gMarina Evgenievna _2stltpush _3(RuTPU)RU\TPU\pers\31823
701		1	_aCherepanov _bV. N. _gViktor Nikolaevich
701		1	_aSundholm _bD. _gDage
712	0	2	_aНациональный исследовательский Томский политехнический университет _bИсследовательская школа химических и биомедицинских технологий (ИШХБМТ) _c(2017- ) _h8120 _2stltpush _3(RuTPU)RU\TPU\col\23537
801		2	_aRU _b63413507 _c20190222 _gRCR
856	4		_uhttp://dx.doi.org/10.1039/C8NJ04341H
942			_cCF