FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2035583443> ?p ?o ?g. }

• W2035583443 endingPage "8028" @default.
• W2035583443 startingPage "8021" @default.
• W2035583443 abstract "Density functional theory (DFT) calculations have been performed on a number of Schiff base structures related to the retinal Schiff base in bacteriorhodopsin (BR). The proton affinity (PA) of the Schiff base group was calculated in species with different lengths of the conjugated double-bond system and at different cis/trans isomerization states. The results show that the length of the conjugated electronic structure has a positive effect on the PA of the system which can be related to the more delocalized electronic structures in the longer chains. Although there is no significant difference of PA between different cis/trans isomers at single or double bonds in the main chain of the polyene structure, very pronounced PA changes are predicted during the rotation of these bonds. The calculations show that the rotation of the single bond adjacent to the Schiff base group significantly decreases the PA of the Schiff base. The results of closed-shell DFT calculations indicate that the rotation of the second double bond in the chain has a completely contrary effect on the PA and predict an effective increase of PA value during this rotation. The open-shell DFT calculations, on the other hand, although indicating a different pattern of PA changes, do not show any significant decrease in the PA of the Schiff base during the rotation of the double bond, either. The predicted changes of the calculated PA values are explained on the basis of bond order characteristics and charge distributions along the polyene structure in each case." @default.
• W2035583443 created "2016-06-24" @default.
• W2035583443 creator A5001733075 @default.
• W2035583443 creator A5046732533 @default.
• W2035583443 creator A5077028415 @default.
• W2035583443 date "1997-10-01" @default.
• W2035583443 modified "2023-10-12" @default.
• W2035583443 title "Conformational Effects on the Proton Affinity of the Schiff Base in Bacteriorhodopsin: A Density Functional Study" @default.
• W2035583443 cites W1638331246 @default.
• W2035583443 cites W1968458945 @default.
• W2035583443 cites W1968827114 @default.
• W2035583443 cites W1969740483 @default.
• W2035583443 cites W1971557054 @default.
• W2035583443 cites W1972278563 @default.
• W2035583443 cites W1977913371 @default.
• W2035583443 cites W1979565363 @default.
• W2035583443 cites W1984424792 @default.
• W2035583443 cites W1984663627 @default.
• W2035583443 cites W1985021930 @default.
• W2035583443 cites W1986862984 @default.
• W2035583443 cites W1992734353 @default.
• W2035583443 cites W1999833857 @default.
• W2035583443 cites W2001446706 @default.
• W2035583443 cites W2001780934 @default.
• W2035583443 cites W2005104469 @default.
• W2035583443 cites W2009987871 @default.
• W2035583443 cites W2012575815 @default.
• W2035583443 cites W2013843234 @default.
• W2035583443 cites W2014400817 @default.
• W2035583443 cites W2016974353 @default.
• W2035583443 cites W2018332489 @default.
• W2035583443 cites W2021670939 @default.
• W2035583443 cites W2023490737 @default.
• W2035583443 cites W2032939729 @default.
• W2035583443 cites W2033086296 @default.
• W2035583443 cites W2034450299 @default.
• W2035583443 cites W2035282551 @default.
• W2035583443 cites W2038903455 @default.
• W2035583443 cites W2049545414 @default.
• W2035583443 cites W2050508728 @default.
• W2035583443 cites W2051682616 @default.
• W2035583443 cites W2052457707 @default.
• W2035583443 cites W2053165338 @default.
• W2035583443 cites W2063309898 @default.
• W2035583443 cites W2064709291 @default.
• W2035583443 cites W2065893168 @default.
• W2035583443 cites W2067236472 @default.
• W2035583443 cites W2072088365 @default.
• W2035583443 cites W2072583558 @default.
• W2035583443 cites W2074876903 @default.
• W2035583443 cites W2083155597 @default.
• W2035583443 cites W2083945554 @default.
• W2035583443 cites W2084961110 @default.
• W2035583443 cites W2088668380 @default.
• W2035583443 cites W2091223972 @default.
• W2035583443 cites W2091381615 @default.
• W2035583443 cites W2093871287 @default.
• W2035583443 cites W2101743205 @default.
• W2035583443 cites W2108946966 @default.
• W2035583443 cites W2143734275 @default.
• W2035583443 cites W2157730775 @default.
• W2035583443 cites W2167921355 @default.
• W2035583443 cites W949707966 @default.
• W2035583443 doi "https://doi.org/10.1021/jp971283t" @default.
• W2035583443 hasPublicationYear "1997" @default.
• W2035583443 type Work @default.
• W2035583443 sameAs 2035583443 @default.
• W2035583443 citedByCount "52" @default.
• W2035583443 countsByYear W20355834432012 @default.
• W2035583443 countsByYear W20355834432013 @default.
• W2035583443 countsByYear W20355834432014 @default.
• W2035583443 countsByYear W20355834432015 @default.
• W2035583443 countsByYear W20355834432016 @default.
• W2035583443 countsByYear W20355834432017 @default.
• W2035583443 countsByYear W20355834432018 @default.
• W2035583443 countsByYear W20355834432019 @default.
• W2035583443 countsByYear W20355834432020 @default.
• W2035583443 countsByYear W20355834432021 @default.
• W2035583443 countsByYear W20355834432023 @default.
• W2035583443 crossrefType "journal-article" @default.
• W2035583443 hasAuthorship W2035583443A5001733075 @default.
• W2035583443 hasAuthorship W2035583443A5046732533 @default.
• W2035583443 hasAuthorship W2035583443A5077028415 @default.
• W2035583443 hasConcept C108797602 @default.
• W2035583443 hasConcept C112613896 @default.
• W2035583443 hasConcept C115624301 @default.
• W2035583443 hasConcept C126661725 @default.
• W2035583443 hasConcept C130188946 @default.
• W2035583443 hasConcept C147597530 @default.
• W2035583443 hasConcept C152365726 @default.
• W2035583443 hasConcept C155860418 @default.
• W2035583443 hasConcept C161790260 @default.
• W2035583443 hasConcept C178790620 @default.
• W2035583443 hasConcept C185592680 @default.
• W2035583443 hasConcept C189542057 @default.
• W2035583443 hasConcept C2776428424 @default.
• W2035583443 hasConcept C2779594873 @default.
• W2035583443 hasConcept C2781311116 @default.

• next