FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2564804268> ?p ?o ?g. }

• W2564804268 endingPage "4119" @default.
• W2564804268 startingPage "4108" @default.
• W2564804268 abstract "Betaine 30 is known for the extraordinary solvatochromism of its visible absorption band that goes from λ=882 nm in tetrachloromethane to λ=453 nm in water (Δλ=−429 nm). This large blueshift partly originates from a dramatic decrease of the dipole moment upon excitation. Despite several decades of research, experimental works still disagree on the exact value of the excess dipole moment, the orientation of the dipole moment of the excited-state, the role and amplitude of the change of the polarisability upon excitation as well as on the gas-phase excitation energy. In this work, we present an in-depth theoretical investigation. First, we carefully tested several levels of theory on the model system and next calculated the electric properties of betaine 30 at the CC2 level. Our best estimates are Δμ=−7 D for the excess dipole moment, that is, a significant decrease but no change of direction, a Δα value of −120 a.u. and a gas-phase vertical excitation energy of 1.127 eV. The implicit solvation models are able to reproduce the experimental trends, with large correlation coefficients for non-hydrogen-bond-donating solvents, the smallest root-mean-square deviation error being reached with the vertical excitation model (VEM). The explicit effective fragment potential method combined with time-dependent density functional theory (TD-DFT) in a QM/MM framework provides accurate estimates for hydrogen-bond-donating solvents, whereas the addition of a dispersion correction is needed to restore the correct solvatochromic direction in tetrachloromethane." @default.
• W2564804268 created "2017-01-06" @default.
• W2564804268 creator A5009792570 @default.
• W2564804268 creator A5010388365 @default.
• W2564804268 creator A5020352602 @default.
• W2564804268 creator A5030811161 @default.
• W2564804268 creator A5065233071 @default.
• W2564804268 creator A5083936806 @default.
• W2564804268 date "2017-02-15" @default.
• W2564804268 modified "2023-10-17" @default.
• W2564804268 title "Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models" @default.
• W2564804268 cites W1508697289 @default.
• W2564804268 cites W1969745247 @default.
• W2564804268 cites W1971063822 @default.
• W2564804268 cites W1973336827 @default.
• W2564804268 cites W1973368501 @default.
• W2564804268 cites W1975155744 @default.
• W2564804268 cites W1975845692 @default.
• W2564804268 cites W1976224433 @default.
• W2564804268 cites W1984007963 @default.
• W2564804268 cites W1985272737 @default.
• W2564804268 cites W1997151511 @default.
• W2564804268 cites W1997860164 @default.
• W2564804268 cites W2000509932 @default.
• W2564804268 cites W2002001038 @default.
• W2564804268 cites W2003400771 @default.
• W2564804268 cites W2003949305 @default.
• W2564804268 cites W2006831644 @default.
• W2564804268 cites W2007096480 @default.
• W2564804268 cites W2011215428 @default.
• W2564804268 cites W2014289635 @default.
• W2564804268 cites W2016000184 @default.
• W2564804268 cites W2017309179 @default.
• W2564804268 cites W2017570371 @default.
• W2564804268 cites W2018853664 @default.
• W2564804268 cites W2022008747 @default.
• W2564804268 cites W2022950330 @default.
• W2564804268 cites W2026172453 @default.
• W2564804268 cites W2027735088 @default.
• W2564804268 cites W2028941202 @default.
• W2564804268 cites W2036050068 @default.
• W2564804268 cites W2036589864 @default.
• W2564804268 cites W2037818862 @default.
• W2564804268 cites W2039686868 @default.
• W2564804268 cites W2046153367 @default.
• W2564804268 cites W2049851133 @default.
• W2564804268 cites W2050302690 @default.
• W2564804268 cites W2055563809 @default.
• W2564804268 cites W2055850053 @default.
• W2564804268 cites W2057004817 @default.
• W2564804268 cites W2058608186 @default.
• W2564804268 cites W2061533442 @default.
• W2564804268 cites W2067974796 @default.
• W2564804268 cites W2069736521 @default.
• W2564804268 cites W2069852474 @default.
• W2564804268 cites W2070077684 @default.
• W2564804268 cites W2070941077 @default.
• W2564804268 cites W2072242838 @default.
• W2564804268 cites W2073188789 @default.
• W2564804268 cites W2075258114 @default.
• W2564804268 cites W2076940601 @default.
• W2564804268 cites W2082451268 @default.
• W2564804268 cites W2084190755 @default.
• W2564804268 cites W2084461567 @default.
• W2564804268 cites W2084710314 @default.
• W2564804268 cites W2085065260 @default.
• W2564804268 cites W2087730251 @default.
• W2564804268 cites W2089018072 @default.
• W2564804268 cites W2090391132 @default.
• W2564804268 cites W2097764239 @default.
• W2564804268 cites W2100727541 @default.
• W2564804268 cites W2114626978 @default.
• W2564804268 cites W2123529988 @default.
• W2564804268 cites W2124112297 @default.
• W2564804268 cites W2133435098 @default.
• W2564804268 cites W2135951295 @default.
• W2564804268 cites W2141100315 @default.
• W2564804268 cites W2161204091 @default.
• W2564804268 cites W2162764129 @default.
• W2564804268 cites W2169669031 @default.
• W2564804268 cites W2202275081 @default.
• W2564804268 cites W2289606747 @default.
• W2564804268 cites W2295519278 @default.
• W2564804268 cites W2303513774 @default.
• W2564804268 cites W2314877582 @default.
• W2564804268 cites W2323374658 @default.
• W2564804268 cites W2328619032 @default.
• W2564804268 cites W2329379252 @default.
• W2564804268 cites W2331083814 @default.
• W2564804268 cites W2332877581 @default.
• W2564804268 cites W2333297853 @default.
• W2564804268 cites W2333447127 @default.
• W2564804268 cites W2463707650 @default.
• W2564804268 cites W2464362102 @default.
• W2564804268 cites W2470344031 @default.
• W2564804268 cites W2472550284 @default.
• W2564804268 cites W3006789192 @default.
• W2564804268 cites W3187163767 @default.

• next