FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1963813439> ?p ?o ?g. }

• W1963813439 endingPage "480" @default.
• W1963813439 startingPage "470" @default.
• W1963813439 abstract "The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties." @default.
• W1963813439 created "2016-06-24" @default.
• W1963813439 creator A5045654970 @default.
• W1963813439 creator A5049999367 @default.
• W1963813439 creator A5054907108 @default.
• W1963813439 date "2010-11-01" @default.
• W1963813439 modified "2023-10-13" @default.
• W1963813439 title "Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: A substitution effect study based on density functional theory calculations" @default.
• W1963813439 cites W1823010052 @default.
• W1963813439 cites W1965555872 @default.
• W1963813439 cites W1967676075 @default.
• W1963813439 cites W1968912896 @default.
• W1963813439 cites W1978167170 @default.
• W1963813439 cites W1994861605 @default.
• W1963813439 cites W1996427744 @default.
• W1963813439 cites W1998602715 @default.
• W1963813439 cites W1999524276 @default.
• W1963813439 cites W2002168224 @default.
• W1963813439 cites W2005035205 @default.
• W1963813439 cites W2007584900 @default.
• W1963813439 cites W2010772443 @default.
• W1963813439 cites W2011054666 @default.
• W1963813439 cites W2011924722 @default.
• W1963813439 cites W2012532232 @default.
• W1963813439 cites W2013474342 @default.
• W1963813439 cites W2013957753 @default.
• W1963813439 cites W2021765836 @default.
• W1963813439 cites W2023271753 @default.
• W1963813439 cites W2025429545 @default.
• W1963813439 cites W2029081298 @default.
• W1963813439 cites W2029265637 @default.
• W1963813439 cites W2031346486 @default.
• W1963813439 cites W2032196368 @default.
• W1963813439 cites W2032424417 @default.
• W1963813439 cites W2047366333 @default.
• W1963813439 cites W2048804836 @default.
• W1963813439 cites W2056417283 @default.
• W1963813439 cites W2060944383 @default.
• W1963813439 cites W2061237944 @default.
• W1963813439 cites W2066121125 @default.
• W1963813439 cites W2067602529 @default.
• W1963813439 cites W2068364333 @default.
• W1963813439 cites W2069594187 @default.
• W1963813439 cites W2071334187 @default.
• W1963813439 cites W2078538689 @default.
• W1963813439 cites W2081502660 @default.
• W1963813439 cites W2082726191 @default.
• W1963813439 cites W2090914902 @default.
• W1963813439 cites W2100488945 @default.
• W1963813439 cites W2113762758 @default.
• W1963813439 cites W2114991778 @default.
• W1963813439 cites W2119138601 @default.
• W1963813439 cites W2143524409 @default.
• W1963813439 cites W2143594975 @default.
• W1963813439 cites W2143981217 @default.
• W1963813439 cites W2144050347 @default.
• W1963813439 cites W2150324175 @default.
• W1963813439 cites W2156960863 @default.
• W1963813439 cites W2160790360 @default.
• W1963813439 doi "https://doi.org/10.1016/j.jmgm.2010.09.003" @default.
• W1963813439 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20951071" @default.
• W1963813439 hasPublicationYear "2010" @default.
• W1963813439 type Work @default.
• W1963813439 sameAs 1963813439 @default.
• W1963813439 citedByCount "26" @default.
• W1963813439 countsByYear W19638134392012 @default.
• W1963813439 countsByYear W19638134392013 @default.
• W1963813439 countsByYear W19638134392014 @default.
• W1963813439 countsByYear W19638134392015 @default.
• W1963813439 countsByYear W19638134392016 @default.
• W1963813439 countsByYear W19638134392017 @default.
• W1963813439 countsByYear W19638134392018 @default.
• W1963813439 countsByYear W19638134392019 @default.
• W1963813439 countsByYear W19638134392021 @default.
• W1963813439 countsByYear W19638134392022 @default.
• W1963813439 countsByYear W19638134392023 @default.
• W1963813439 crossrefType "journal-article" @default.
• W1963813439 hasAuthorship W1963813439A5045654970 @default.
• W1963813439 hasAuthorship W1963813439A5049999367 @default.
• W1963813439 hasAuthorship W1963813439A5054907108 @default.
• W1963813439 hasConcept C119824511 @default.
• W1963813439 hasConcept C120665830 @default.
• W1963813439 hasConcept C121332964 @default.
• W1963813439 hasConcept C125287762 @default.
• W1963813439 hasConcept C139358910 @default.
• W1963813439 hasConcept C147597530 @default.
• W1963813439 hasConcept C152365726 @default.
• W1963813439 hasConcept C153642686 @default.
• W1963813439 hasConcept C159985019 @default.
• W1963813439 hasConcept C178790620 @default.
• W1963813439 hasConcept C185592680 @default.
• W1963813439 hasConcept C192562407 @default.
• W1963813439 hasConcept C2780378348 @default.
• W1963813439 hasConcept C2780761128 @default.
• W1963813439 hasConcept C32909587 @default.
• W1963813439 hasConcept C40003534 @default.
• W1963813439 hasConcept C544153396 @default.
• W1963813439 hasConcept C62520636 @default.

• next