FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2016354413> ?p ?o ?g. }

• W2016354413 endingPage "13939" @default.
• W2016354413 startingPage "13932" @default.
• W2016354413 abstract "The origin of O−H vibrational red-shifts observed experimentally in (H2 clusters is analyzed using electronic structure calculations, including natural bond orbital analysis. The red-shifts are shown to arise from significant charge transfer and strong donor−acceptor stabilization between the unpaired electron and O−H σ* orbitals on a nearby water molecule in a double hydrogen-bond-acceptor (“AA”) configuration. The extent of e- → σ* charge transfer is comparable to the n → σ* charge transfer in the most strongly hydrogen-bonded X-(H2O) complexes (e.g., X = F, O, OH), even though the latter systems exhibit much larger vibrational red-shifts. In X-(H2O), the proton affinity of X- induces a low-energy XH···-OH diabatic state that becomes accessible in v = 1 of the shared-proton stretch, leading to substantial anharmonicity in this mode. In contrast, the H + -OH(H2O)n-1 diabat of (H2 is not energetically accessible; thus, the O−H stretching modes of the AA water are reasonably harmonic, and their red-shifts are less dramatic. Only a small amount of charge penetrates beyond the AA water molecule, even upon vibrational excitation of these AA modes. Implications for modeling of the aqueous electron are discussed." @default.
• W2016354413 created "2016-06-24" @default.
• W2016354413 creator A5015311244 @default.
• W2016354413 creator A5052766760 @default.
• W2016354413 date "2006-10-01" @default.
• W2016354413 modified "2023-10-17" @default.
• W2016354413 title "Charge Penetration and the Origin of Large O−H Vibrational Red-Shifts in Hydrated-Electron Clusters, (H₂O)_<i>n</i>^-" @default.
• W2016354413 cites W1617483004 @default.
• W2016354413 cites W1622458381 @default.
• W2016354413 cites W1622927941 @default.
• W2016354413 cites W1623528141 @default.
• W2016354413 cites W1643560042 @default.
• W2016354413 cites W1964805465 @default.
• W2016354413 cites W1968671091 @default.
• W2016354413 cites W1969052657 @default.
• W2016354413 cites W1971788751 @default.
• W2016354413 cites W1981581073 @default.
• W2016354413 cites W1982995707 @default.
• W2016354413 cites W1984282370 @default.
• W2016354413 cites W1984862742 @default.
• W2016354413 cites W1989595251 @default.
• W2016354413 cites W1991090501 @default.
• W2016354413 cites W1991588548 @default.
• W2016354413 cites W1993383767 @default.
• W2016354413 cites W1994316647 @default.
• W2016354413 cites W1998269587 @default.
• W2016354413 cites W1998524301 @default.
• W2016354413 cites W2003839324 @default.
• W2016354413 cites W2004660891 @default.
• W2016354413 cites W2008382162 @default.
• W2016354413 cites W2008521075 @default.
• W2016354413 cites W2008685791 @default.
• W2016354413 cites W2012536169 @default.
• W2016354413 cites W2015325351 @default.
• W2016354413 cites W2018491609 @default.
• W2016354413 cites W2025052186 @default.
• W2016354413 cites W2025523626 @default.
• W2016354413 cites W2029604134 @default.
• W2016354413 cites W2029667189 @default.
• W2016354413 cites W2038767330 @default.
• W2016354413 cites W2040670743 @default.
• W2016354413 cites W2047881175 @default.
• W2016354413 cites W2050501604 @default.
• W2016354413 cites W2053541442 @default.
• W2016354413 cites W2053659908 @default.
• W2016354413 cites W2058373851 @default.
• W2016354413 cites W2061166453 @default.
• W2016354413 cites W2064502576 @default.
• W2016354413 cites W2066801128 @default.
• W2016354413 cites W2069036464 @default.
• W2016354413 cites W2070133677 @default.
• W2016354413 cites W2075240106 @default.
• W2016354413 cites W2076598330 @default.
• W2016354413 cites W2079160894 @default.
• W2016354413 cites W2080101363 @default.
• W2016354413 cites W2081555175 @default.
• W2016354413 cites W2085966856 @default.
• W2016354413 cites W2093505807 @default.
• W2016354413 cites W2120901082 @default.
• W2016354413 cites W2143981217 @default.
• W2016354413 cites W2145640410 @default.
• W2016354413 cites W2148284063 @default.
• W2016354413 cites W2152574622 @default.
• W2016354413 cites W2152615172 @default.
• W2016354413 cites W2169703493 @default.
• W2016354413 cites W2950875980 @default.
• W2016354413 cites W4231266445 @default.
• W2016354413 doi "https://doi.org/10.1021/ja064949i" @default.
• W2016354413 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17044721" @default.
• W2016354413 hasPublicationYear "2006" @default.
• W2016354413 type Work @default.
• W2016354413 sameAs 2016354413 @default.
• W2016354413 citedByCount "59" @default.
• W2016354413 countsByYear W20163544132012 @default.
• W2016354413 countsByYear W20163544132013 @default.
• W2016354413 countsByYear W20163544132014 @default.
• W2016354413 countsByYear W20163544132015 @default.
• W2016354413 countsByYear W20163544132017 @default.
• W2016354413 countsByYear W20163544132019 @default.
• W2016354413 countsByYear W20163544132020 @default.
• W2016354413 countsByYear W20163544132021 @default.
• W2016354413 countsByYear W20163544132022 @default.
• W2016354413 crossrefType "journal-article" @default.
• W2016354413 hasAuthorship W2016354413A5015311244 @default.
• W2016354413 hasAuthorship W2016354413A5052766760 @default.
• W2016354413 hasConcept C112887158 @default.
• W2016354413 hasConcept C121332964 @default.
• W2016354413 hasConcept C123669783 @default.
• W2016354413 hasConcept C139358910 @default.
• W2016354413 hasConcept C147724859 @default.
• W2016354413 hasConcept C178790620 @default.
• W2016354413 hasConcept C184779094 @default.
• W2016354413 hasConcept C185592680 @default.
• W2016354413 hasConcept C186927785 @default.
• W2016354413 hasConcept C188082385 @default.
• W2016354413 hasConcept C24123453 @default.
• W2016354413 hasConcept C26873012 @default.
• W2016354413 hasConcept C2779892579 @default.

• next