Matches in SemOpenAlex for { <https://semopenalex.org/work/W2614758007> ?p ?o ?g. }
- W2614758007 endingPage "4317" @default.
- W2614758007 startingPage "4306" @default.
- W2614758007 abstract "Using ab initio approaches accounting for environmental effects, we investigate the ground- and excited-state properties of four subporphyrinoids: subporphyrin, subporphyrazine, tribenzosubporphyrin, and subphthalocyanine. We first show that the selected level of theory, that is DFT(PBE0), is able to reproduce the structure and NMR spectra of all compounds. The aromaticity of these four macrocyclic entities are next quantified and it is showed that these bowl-shape induced molecules present very strong aromatic characters. Next we analyze the spectral signatures of all four compounds using an approach going beyond the vertical approximation. The 0–0 energies are reproduced with a mean absolute deviation smaller than 0.1 eV, and the very good agreement obtained between experimental and theoretical band shapes allows us to unravel the vibronic contributions responsible to the specific band shapes of these subporphyrinoids. Finally, we investigate a large series of substituted subporphyrins, demonstrate the quality of the trends that are obtained with theory and design new compounds presenting red-shifted optical bands." @default.
- W2614758007 created "2017-05-26" @default.
- W2614758007 creator A5013140495 @default.
- W2614758007 creator A5020352602 @default.
- W2614758007 creator A5034969362 @default.
- W2614758007 date "2017-05-26" @default.
- W2614758007 modified "2023-10-10" @default.
- W2614758007 title "Structural and Optical Properties of Subporphyrinoids: A TD-DFT Study" @default.
- W2614758007 cites W111207320 @default.
- W2614758007 cites W1615871248 @default.
- W2614758007 cites W1867337999 @default.
- W2614758007 cites W1965693416 @default.
- W2614758007 cites W1973368501 @default.
- W2614758007 cites W1975155744 @default.
- W2614758007 cites W1976091703 @default.
- W2614758007 cites W1978850019 @default.
- W2614758007 cites W1984098954 @default.
- W2614758007 cites W1984589180 @default.
- W2614758007 cites W1987056465 @default.
- W2614758007 cites W1990345925 @default.
- W2614758007 cites W1992074545 @default.
- W2614758007 cites W1994776106 @default.
- W2614758007 cites W1995224686 @default.
- W2614758007 cites W1996216558 @default.
- W2614758007 cites W1997151511 @default.
- W2614758007 cites W1997816139 @default.
- W2614758007 cites W1999119115 @default.
- W2614758007 cites W2001260428 @default.
- W2614758007 cites W2005056386 @default.
- W2614758007 cites W2007014899 @default.
- W2614758007 cites W2007701413 @default.
- W2614758007 cites W2007728890 @default.
- W2614758007 cites W2007981435 @default.
- W2614758007 cites W2008423326 @default.
- W2614758007 cites W2017024750 @default.
- W2614758007 cites W2017220615 @default.
- W2614758007 cites W2026498919 @default.
- W2614758007 cites W2029340809 @default.
- W2614758007 cites W2029916115 @default.
- W2614758007 cites W2031872789 @default.
- W2614758007 cites W2039686868 @default.
- W2614758007 cites W2042408323 @default.
- W2614758007 cites W2045874537 @default.
- W2614758007 cites W2047491347 @default.
- W2614758007 cites W2047822881 @default.
- W2614758007 cites W2052327972 @default.
- W2614758007 cites W2053248916 @default.
- W2614758007 cites W2055910958 @default.
- W2614758007 cites W2058973852 @default.
- W2614758007 cites W2064023024 @default.
- W2614758007 cites W2065806653 @default.
- W2614758007 cites W2069981101 @default.
- W2614758007 cites W2076049070 @default.
- W2614758007 cites W2076940601 @default.
- W2614758007 cites W2080039695 @default.
- W2614758007 cites W2080359804 @default.
- W2614758007 cites W2080745068 @default.
- W2614758007 cites W2080987279 @default.
- W2614758007 cites W2081508292 @default.
- W2614758007 cites W2087395600 @default.
- W2614758007 cites W2091682509 @default.
- W2614758007 cites W2093898784 @default.
- W2614758007 cites W2095330273 @default.
- W2614758007 cites W2096255159 @default.
- W2614758007 cites W2114012485 @default.
- W2614758007 cites W2117287002 @default.
- W2614758007 cites W2120627535 @default.
- W2614758007 cites W2125054186 @default.
- W2614758007 cites W2126000744 @default.
- W2614758007 cites W2136545558 @default.
- W2614758007 cites W2137708650 @default.
- W2614758007 cites W2141271001 @default.
- W2614758007 cites W2142229675 @default.
- W2614758007 cites W2146839974 @default.
- W2614758007 cites W2151374265 @default.
- W2614758007 cites W2164515542 @default.
- W2614758007 cites W2165690990 @default.
- W2614758007 cites W2167344739 @default.
- W2614758007 cites W2171596556 @default.
- W2614758007 cites W2238268800 @default.
- W2614758007 cites W2314023052 @default.
- W2614758007 cites W2327654657 @default.
- W2614758007 cites W2334557811 @default.
- W2614758007 cites W2339244897 @default.
- W2614758007 cites W2507468299 @default.
- W2614758007 cites W2512500988 @default.
- W2614758007 cites W2513276307 @default.
- W2614758007 cites W2537469369 @default.
- W2614758007 cites W276517611 @default.
- W2614758007 cites W4232705977 @default.
- W2614758007 cites W4253593326 @default.
- W2614758007 cites W2094454388 @default.
- W2614758007 doi "https://doi.org/10.1021/acs.jpca.7b03644" @default.
- W2614758007 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28514149" @default.
- W2614758007 hasPublicationYear "2017" @default.
- W2614758007 type Work @default.
- W2614758007 sameAs 2614758007 @default.
- W2614758007 citedByCount "18" @default.