FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045173405> ?p ?o ?g. }

• W2045173405 endingPage "4494" @default.
• W2045173405 startingPage "4481" @default.
• W2045173405 abstract "The effects of the solvent and protonation state on the electronic absorption spectrum of the para-coumaric acid (pCA), a model of the photoactive yellow protein (PYP), have been studied using the ASEP/MD (averaged solvent electrostatic potential from molecular dynamics) method. Even though, in the protein, the chromophore is assumed to be in its phenolate monoanionic form, when it is found in water solution pH control can favor neutral, monoanionic, and dianionic species. As the pCA has two hydrogens susceptible of deprotonation, both carboxylate and phenolate monoanions are possible. Their relative stabilities are strongly dependent on the medium. In gas phase, the most stable isomer is the phenolate while in aqueous solution it is the carboxylate, although the population of the phenolate form is not negligible. The s-cis, s-trans, syn, and anti conformers have also been included in the study. Electronic excited states of the chromophore have been characterized by SA-CAS(14,12)-PT2/cc-pVDZ level of theory. The bright state corresponds, in all the cases, to a π → π* transition involving a charge displacement in the system. The magnitude and direction of this displacement depends on the protonation state and on the environment (gas phase or solution). In the same way, the calculated solvatochromic shift of the absorption maximum depends on the studied form, being a red shift for the neutral, carboxylate monoanion, and dianionic chromophores and a blue shift for the phenolate monoanion. Finally, the contribution that the solvent electronic polarizability has on the solvent shift was analyzed. It represents a very important part of the total solvent shift in the neutral form, but its contribution is completly negligible in the mono- and dianionic forms." @default.
• W2045173405 created "2016-06-24" @default.
• W2045173405 creator A5000249551 @default.
• W2045173405 creator A5006686245 @default.
• W2045173405 creator A5014734081 @default.
• W2045173405 creator A5024055529 @default.
• W2045173405 creator A5091256174 @default.
• W2045173405 date "2013-09-04" @default.
• W2045173405 modified "2023-09-26" @default.
• W2045173405 title "Solvent Effects on the Absorption Spectra of the <i>para</i>-Coumaric Acid Chromophore in Its Different Protonation Forms" @default.
• W2045173405 cites W1504277857 @default.
• W2045173405 cites W1625910593 @default.
• W2045173405 cites W1673043174 @default.
• W2045173405 cites W1942533571 @default.
• W2045173405 cites W1967219452 @default.
• W2045173405 cites W1972519130 @default.
• W2045173405 cites W1973642436 @default.
• W2045173405 cites W1976499671 @default.
• W2045173405 cites W1977922733 @default.
• W2045173405 cites W1978173099 @default.
• W2045173405 cites W1980002965 @default.
• W2045173405 cites W1980488040 @default.
• W2045173405 cites W1981057565 @default.
• W2045173405 cites W1984601243 @default.
• W2045173405 cites W1985279681 @default.
• W2045173405 cites W1987862513 @default.
• W2045173405 cites W1991794210 @default.
• W2045173405 cites W1992117551 @default.
• W2045173405 cites W1994136125 @default.
• W2045173405 cites W1996421160 @default.
• W2045173405 cites W1999198135 @default.
• W2045173405 cites W2000246529 @default.
• W2045173405 cites W2000485464 @default.
• W2045173405 cites W2003400771 @default.
• W2045173405 cites W2004300893 @default.
• W2045173405 cites W2004303971 @default.
• W2045173405 cites W2010561889 @default.
• W2045173405 cites W2012778107 @default.
• W2045173405 cites W2013747765 @default.
• W2045173405 cites W2015693821 @default.
• W2045173405 cites W2022035139 @default.
• W2045173405 cites W2027606846 @default.
• W2045173405 cites W2029952037 @default.
• W2045173405 cites W2030088744 @default.
• W2045173405 cites W2031941917 @default.
• W2045173405 cites W2044615130 @default.
• W2045173405 cites W2045131527 @default.
• W2045173405 cites W2051381895 @default.
• W2045173405 cites W2051965010 @default.
• W2045173405 cites W2053063651 @default.
• W2045173405 cites W2054285456 @default.
• W2045173405 cites W2055416238 @default.
• W2045173405 cites W2055644216 @default.
• W2045173405 cites W2057054012 @default.
• W2045173405 cites W2057475825 @default.
• W2045173405 cites W2059412749 @default.
• W2045173405 cites W2060853202 @default.
• W2045173405 cites W2062067986 @default.
• W2045173405 cites W2063642290 @default.
• W2045173405 cites W2066259118 @default.
• W2045173405 cites W2066997208 @default.
• W2045173405 cites W2069289205 @default.
• W2045173405 cites W2069453797 @default.
• W2045173405 cites W2074048815 @default.
• W2045173405 cites W2074360267 @default.
• W2045173405 cites W2078902306 @default.
• W2045173405 cites W2080111874 @default.
• W2045173405 cites W2081433531 @default.
• W2045173405 cites W2081954619 @default.
• W2045173405 cites W2093850330 @default.
• W2045173405 cites W2094005052 @default.
• W2045173405 cites W2094136956 @default.
• W2045173405 cites W2098666958 @default.
• W2045173405 cites W2129342809 @default.
• W2045173405 cites W2130351381 @default.
• W2045173405 cites W2137056475 @default.
• W2045173405 cites W2141926075 @default.
• W2045173405 cites W2143981217 @default.
• W2045173405 cites W2145502155 @default.
• W2045173405 cites W2151334055 @default.
• W2045173405 cites W2173633196 @default.
• W2045173405 cites W2181931398 @default.
• W2045173405 cites W222252762 @default.
• W2045173405 cites W2230728100 @default.
• W2045173405 cites W2324243913 @default.
• W2045173405 cites W2328149595 @default.
• W2045173405 cites W2481321346 @default.
• W2045173405 doi "https://doi.org/10.1021/ct400145z" @default.
• W2045173405 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26589166" @default.
• W2045173405 hasPublicationYear "2013" @default.
• W2045173405 type Work @default.
• W2045173405 sameAs 2045173405 @default.
• W2045173405 citedByCount "11" @default.
• W2045173405 countsByYear W20451734052014 @default.
• W2045173405 countsByYear W20451734052015 @default.
• W2045173405 countsByYear W20451734052016 @default.
• W2045173405 countsByYear W20451734052017 @default.
• W2045173405 countsByYear W20451734052018 @default.

• next