Predicting the degree of aromaticity of novel carbaporphyrinoids

Predicting the degree of aromaticity of novel carbaporphyrinoids

Xehetasun bibliografikoak
Parent link:Physical Chemistry Chemical Physics.— , 1999-
Vol. 17, iss. 21.— 2015.— [P. 14215-14222]
Egile nagusia: Valiev R. R. Rashid Rinatovich
Erakunde egilea: Национальный исследовательский Томский политехнический университет (ТПУ) Институт физики высоких технологий (ИФВТ) Кафедра общей химии и химической технологии (ОХХТ)
Beste egile batzuk: Fliegl Heike, Sundholm Dage
Gaia:Title screen
Magnetically induced current densities have been calculated for dioxaporphyrin, dithiaporphyrin, true carbaporphyrins, and N-confused porphyrins using the gauge-including magnetically induced current (GIMIC) method. The current-strength susceptibilities (current strengths) have been obtained by numerically integrating the current flow passing selected chemical bonds. The current strength calculations yield very detailed information about the electron delocalization pathways of the molecules. The strength of the ring-current that circles around the porphyrinoid macroring is used to estimate the degree of molecular aromaticity. The studied porphyrinoid structures have been obtained by replacing the NH and N groups of porphin with formally isoelectronic moieties such as O, S, CH and CH2. Replacing an NH moiety of trans-porphin with isoelectronic O and S does not significantly change the current strengths and pathways, whereas substitution of N with an isoelectronic CH group leads to significant changes in the current pathway and current strengths.
Argitaratua: 2015
Gaiak:
электронный ресурс
труды учёных ТПУ
Sarrera elektronikoa:http://dx.doi.org/10.1039/c5cp01306b
Formatua: Baliabide elektronikoa Liburu kapitulua
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=644629

Antzeko izenburuak

Antzeko izenburuak