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035			_a(RuTPU)RU\TPU\network\22575
090			_a656154
100			_a20171027a2017 k y0engy50 ba
101	0		_aeng _deng
102			_aGB
135			_adrcn ---uucaa
181		0	_ai
182		0	_ab
200	1		_aOptical and magnetic properties of antiaromatic porphyrinoids _fR. R. Valiev, H. Fliegl, D. Sundholm
203			_aText _celectronic
300			_aTitle screen
330			_aMagnetic and spectroscopic properties of a number of formally antiaromatic carbaporphyrins, carbathiaporphyrins and isophlorins with 4n ? electrons have been investigated at density functional theory and ab initio levels of theory. The calculations show that the paratropic contribution to the magnetically induced ring-current strength susceptibility and the magnetic dipole-transition moment between the ground and the lowest excited state are related. The vertical excitation energy (VEE) of the first excited state decreases with increasing ring-current strength susceptibility, whereas the VEE of the studied higher-lying excited states are almost independent of the size of the ring-current strength susceptibility. Strong antiaromatic porphyrinoids, based on the magnitude of the paratropic ring-current strength susceptibility, have small energy gaps between the highest occupied and lowest unoccupied molecular orbitals and a small VEE of the first excited state. The calculations show that only the lowest S0 > S1 transition contributes signficantly to the magnetically induced ring-current strength susceptibility of the antiaromatic porphyrinoids. The decreasing optical gap combined with a large angular momentum contribution to the magnetic transition moment from the first excited state explains why molecules III–VII are antiaromatic with very strong paratropic ring-current strength susceptibilities. The S0 > S1 transition is a magnetic dipole-allowed electronic transition that is typical for antiaromatic porphyrinoids with 4n ? electrons.
333			_aРежим доступа: по договору с организацией-держателем ресурса
461			_tPhysical Chemistry Chemical Physics _d1999-
463			_tVol. 19, iss. 38 _v[P. 25979-25988] _d2017
610	1		_aэлектронный ресурс
610	1		_aтруды учёных ТПУ
700		1	_aValiev _bR. R. _cchemist _cAssistant of Tomsk Polytechnic University _f1983- _gRashid Rinatovich _2stltpush _3(RuTPU)RU\TPU\pers\34114
701		1	_aFliegl _bH. _gHeike
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 _c20171027 _gRCR
856	4		_uhttp://dx.doi.org/10.1039/C7CP05460B
942			_cCF