Matches in SemOpenAlex for { <https://semopenalex.org/work/W2904221410> ?p ?o ?g. }
- W2904221410 endingPage "292" @default.
- W2904221410 startingPage "284" @default.
- W2904221410 abstract "Magnetically induced current densities have been calculated for porphycenes at the density functional theory level using gauge-including atomic orbitals to ensure gauge-origin independence and a fast basis-set convergence of the current densities. The current densities have been analyzed by using the gauge-including magnetically induced current (GIMIC) method. The porphycenes are aromatic, sustaining strong diatropic ring currents. The ring-current pathways have been determined by integrating the strength of the current density passing selected bonds. The calculations show that the ring current of the porphycenes splits into an outer and inner branch at the pyrrolic rings implying that the ring current involves all 26 π electrons of the porphycenes, which is similar to the ring current of porphyrins. The pyrrolic rings of the aromatic porphycenes do not sustain any significant local ring currents. Dihydroporphycene with four inner hydrogens is antiaromatic with weakly aromatic pyrrolic rings. The annelated benzoic rings in benzoporphycene sustain local paratropic ring currents, whereas the global ring current of dibenzoporphycene splits into an outer and inner branch at the benzoic rings. Comparison of calculated 1H NMR shieldings with ring-current strengths shows that interactions between the inner hydrogen and the neighbor nitrogen is more significant for differences in the 1H NMR shieldings than variations in global ring-current strengths. Calculated excitation energies show that the antiaromatic dihydroporphycene has a smaller optical gap than the aromatic porphycene, even though its HOMO–LUMO gap is larger." @default.
- W2904221410 created "2018-12-22" @default.
- W2904221410 creator A5003354370 @default.
- W2904221410 creator A5005623692 @default.
- W2904221410 date "2018-12-18" @default.
- W2904221410 modified "2023-10-17" @default.
- W2904221410 title "Aromatic Pathways in Porphycene Derivatives Based on Current-Density Calculations" @default.
- W2904221410 cites W1825332965 @default.
- W2904221410 cites W1964490443 @default.
- W2904221410 cites W1969093733 @default.
- W2904221410 cites W1969208527 @default.
- W2904221410 cites W1973021508 @default.
- W2904221410 cites W1982356449 @default.
- W2904221410 cites W198407622 @default.
- W2904221410 cites W1986347735 @default.
- W2904221410 cites W1988091937 @default.
- W2904221410 cites W1996689542 @default.
- W2904221410 cites W2003063678 @default.
- W2904221410 cites W2005556085 @default.
- W2904221410 cites W2009070127 @default.
- W2904221410 cites W2011402585 @default.
- W2904221410 cites W2013166098 @default.
- W2904221410 cites W2014937986 @default.
- W2904221410 cites W2018132271 @default.
- W2904221410 cites W2019249078 @default.
- W2904221410 cites W2023271753 @default.
- W2904221410 cites W2023858804 @default.
- W2904221410 cites W2028022118 @default.
- W2904221410 cites W2029563629 @default.
- W2904221410 cites W2029667189 @default.
- W2904221410 cites W2036310896 @default.
- W2904221410 cites W2036696086 @default.
- W2904221410 cites W2037844274 @default.
- W2904221410 cites W2039374582 @default.
- W2904221410 cites W2042739759 @default.
- W2904221410 cites W2042982763 @default.
- W2904221410 cites W2044531537 @default.
- W2904221410 cites W2055354486 @default.
- W2904221410 cites W2056661708 @default.
- W2904221410 cites W2056967289 @default.
- W2904221410 cites W2074783370 @default.
- W2904221410 cites W2078420156 @default.
- W2904221410 cites W2078674000 @default.
- W2904221410 cites W2086957099 @default.
- W2904221410 cites W2092157292 @default.
- W2904221410 cites W2099316004 @default.
- W2904221410 cites W2107348939 @default.
- W2904221410 cites W2113824881 @default.
- W2904221410 cites W2125070471 @default.
- W2904221410 cites W2125328362 @default.
- W2904221410 cites W2126348278 @default.
- W2904221410 cites W2127387256 @default.
- W2904221410 cites W2139168187 @default.
- W2904221410 cites W2143981217 @default.
- W2904221410 cites W2146685153 @default.
- W2904221410 cites W2150697053 @default.
- W2904221410 cites W2152550408 @default.
- W2904221410 cites W2154472610 @default.
- W2904221410 cites W2165069950 @default.
- W2904221410 cites W2171283399 @default.
- W2904221410 cites W2312471787 @default.
- W2904221410 cites W2314003283 @default.
- W2904221410 cites W2317930370 @default.
- W2904221410 cites W2318610803 @default.
- W2904221410 cites W2324573295 @default.
- W2904221410 cites W2333442746 @default.
- W2904221410 cites W2438334672 @default.
- W2904221410 cites W2472626563 @default.
- W2904221410 cites W2501164580 @default.
- W2904221410 cites W2543179589 @default.
- W2904221410 cites W2567409771 @default.
- W2904221410 cites W2603378696 @default.
- W2904221410 cites W2729184641 @default.
- W2904221410 cites W2754358226 @default.
- W2904221410 cites W2774262841 @default.
- W2904221410 cites W2793826706 @default.
- W2904221410 cites W3187163767 @default.
- W2904221410 cites W4249989118 @default.
- W2904221410 doi "https://doi.org/10.1021/acs.jpca.8b10818" @default.
- W2904221410 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30561203" @default.
- W2904221410 hasPublicationYear "2018" @default.
- W2904221410 type Work @default.
- W2904221410 sameAs 2904221410 @default.
- W2904221410 citedByCount "1" @default.
- W2904221410 countsByYear W29042214102022 @default.
- W2904221410 crossrefType "journal-article" @default.
- W2904221410 hasAuthorship W2904221410A5003354370 @default.
- W2904221410 hasAuthorship W2904221410A5005623692 @default.
- W2904221410 hasBestOaLocation W29042214102 @default.
- W2904221410 hasConcept C115260700 @default.
- W2904221410 hasConcept C121332964 @default.
- W2904221410 hasConcept C139358910 @default.
- W2904221410 hasConcept C14158195 @default.
- W2904221410 hasConcept C147120987 @default.
- W2904221410 hasConcept C147597530 @default.
- W2904221410 hasConcept C148043351 @default.
- W2904221410 hasConcept C159467904 @default.
- W2904221410 hasConcept C178790620 @default.