Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004348234> ?p ?o ?g. }
- W2004348234 endingPage "3641" @default.
- W2004348234 startingPage "3633" @default.
- W2004348234 abstract "We have investigated the static second hyperpolarizabilities (γ) of the singlet diradical systems with intermediate diradical character involving phenalenyl radicals connected by acetylene and vinylene π-conjugated linkers, 1 and 2, using the hybrid density functional theory. For comparison, we have also examined the γ values of the closed-shell and pure diradical systems with almost the same molecular size as 1 and 2. In agreement with our previous prediction of the diradical character dependence of γ, it turns out that the γ values of 1 and 2 are significantly enhanced compared to those of the closed-shell and pure diradical systems. In the present case, distinct differences in γ values are not observed between the two π-conjugated linkers, though the diradical character is found to depend on the kind of linker. Furthermore, we have investigated the spin multiplicity effect on γ. Changing from the singlet to the triplet state, the γ values of the systems with intermediate diradical character in the singlet state are quite reduced, though those of the pure diradical systems are hardly changed. Such spin multiplicity dependence of γ is understood by considering the difference of diradical character between their singlet states together with the Pauli principle. The present results provide a possibility of a novel control scheme of γ for phenalenyl radical systems involving π-conjugated linkers by adjusting the diradical character through the change of the linked position of π-conjugated linkers and the spin multiplicity." @default.
- W2004348234 created "2016-06-24" @default.
- W2004348234 creator A5003333368 @default.
- W2004348234 creator A5017671273 @default.
- W2004348234 creator A5021888780 @default.
- W2004348234 creator A5026241741 @default.
- W2004348234 creator A5032662069 @default.
- W2004348234 creator A5033455404 @default.
- W2004348234 creator A5034440812 @default.
- W2004348234 creator A5035641161 @default.
- W2004348234 creator A5049411039 @default.
- W2004348234 creator A5052673563 @default.
- W2004348234 creator A5054085894 @default.
- W2004348234 creator A5061749980 @default.
- W2004348234 creator A5063040523 @default.
- W2004348234 creator A5072615464 @default.
- W2004348234 creator A5080525797 @default.
- W2004348234 creator A5082105288 @default.
- W2004348234 creator A5087065627 @default.
- W2004348234 date "2007-04-17" @default.
- W2004348234 modified "2023-09-23" @default.
- W2004348234 title "Theoretical Study on the Second Hyperpolarizabilities of Phenalenyl Radical Systems Involving Acetylene and Vinylene Linkers: Diradical Character and Spin Multiplicity Dependences" @default.
- W2004348234 cites W1491596018 @default.
- W2004348234 cites W1655034548 @default.
- W2004348234 cites W1967115939 @default.
- W2004348234 cites W1972703538 @default.
- W2004348234 cites W1977511744 @default.
- W2004348234 cites W1980812126 @default.
- W2004348234 cites W1981207526 @default.
- W2004348234 cites W1982219184 @default.
- W2004348234 cites W1983427409 @default.
- W2004348234 cites W1989471615 @default.
- W2004348234 cites W1991006492 @default.
- W2004348234 cites W1991989711 @default.
- W2004348234 cites W1996943850 @default.
- W2004348234 cites W2001473777 @default.
- W2004348234 cites W2001639635 @default.
- W2004348234 cites W2004877710 @default.
- W2004348234 cites W2005633829 @default.
- W2004348234 cites W2007892970 @default.
- W2004348234 cites W2008976890 @default.
- W2004348234 cites W2009750795 @default.
- W2004348234 cites W2013803125 @default.
- W2004348234 cites W2017077641 @default.
- W2004348234 cites W2019550041 @default.
- W2004348234 cites W2019789499 @default.
- W2004348234 cites W2020261774 @default.
- W2004348234 cites W2022023906 @default.
- W2004348234 cites W2024168171 @default.
- W2004348234 cites W2025942519 @default.
- W2004348234 cites W2027023016 @default.
- W2004348234 cites W2029688389 @default.
- W2004348234 cites W2030993090 @default.
- W2004348234 cites W2031909729 @default.
- W2004348234 cites W2034251075 @default.
- W2004348234 cites W2037400558 @default.
- W2004348234 cites W2039051518 @default.
- W2004348234 cites W2040626072 @default.
- W2004348234 cites W2046202047 @default.
- W2004348234 cites W2050462119 @default.
- W2004348234 cites W2053598419 @default.
- W2004348234 cites W2054177681 @default.
- W2004348234 cites W2059972752 @default.
- W2004348234 cites W2059988909 @default.
- W2004348234 cites W2064627486 @default.
- W2004348234 cites W2066037763 @default.
- W2004348234 cites W2066143940 @default.
- W2004348234 cites W2066870295 @default.
- W2004348234 cites W2072405411 @default.
- W2004348234 cites W2078600350 @default.
- W2004348234 cites W2083906750 @default.
- W2004348234 cites W2086957099 @default.
- W2004348234 cites W2090572943 @default.
- W2004348234 cites W2092677467 @default.
- W2004348234 cites W2094729955 @default.
- W2004348234 cites W2095171685 @default.
- W2004348234 cites W2103600923 @default.
- W2004348234 cites W2105050546 @default.
- W2004348234 cites W2112453592 @default.
- W2004348234 cites W2139993630 @default.
- W2004348234 cites W2147058536 @default.
- W2004348234 cites W2162490449 @default.
- W2004348234 cites W2165908155 @default.
- W2004348234 cites W2172113819 @default.
- W2004348234 cites W3004578480 @default.
- W2004348234 cites W3004624338 @default.
- W2004348234 cites W4299908858 @default.
- W2004348234 doi "https://doi.org/10.1021/jp0713662" @default.
- W2004348234 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17439110" @default.
- W2004348234 hasPublicationYear "2007" @default.
- W2004348234 type Work @default.
- W2004348234 sameAs 2004348234 @default.
- W2004348234 citedByCount "81" @default.
- W2004348234 countsByYear W20043482342012 @default.
- W2004348234 countsByYear W20043482342013 @default.
- W2004348234 countsByYear W20043482342014 @default.
- W2004348234 countsByYear W20043482342015 @default.
- W2004348234 countsByYear W20043482342016 @default.