FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078154166> ?p ?o ?g. }

• W2078154166 abstract "We report the study of microsolvated CN−(H2O)n (n=1–5) clusters in the gas phase using a combination of experimental and computational approaches. The hydrated cyanide clusters were produced by electrospray and their structural and energetic properties were probed using temperature-controlled photoelectron spectroscopy (PES) and ab initio electronic structure calculations. Comparison between the low temperature (LT,T=12 K) and the room-temperature (RT) spectra shows a 0.25 eV spectral blueshift in the binding energy of the n=1 cluster and a significant spectral sharpening and blueshift for n=2 and 3. The experimental results are complemented with ab initio electronic structure calculations at the MP2 and CCSD(T) levels of theory that identified several isomers on the ground state potential energy function arising from the ability of CN− to form hydrogen bonds with water via both the C and N ends. In all cases the N end seems to be the preferred hydration site for the water network. The excellent agreement between the low temperature measured PES spectra and the basis set- and correlation-corrected [at the CCSD(T) level of theory] calculated vertical detachment energies, viz., 3.85 versus 3.84 eV (n=0), 4.54 versus 4.54 eV (n=1), 5.20 versus 5.32 eV (n=2), 5.58 versus 5.50 eV (n=3), and 5.89 versus 5.87 eV (n=4), allow us to establish the hydration motif of cyanide. Its microsolvation pattern was found to be similar to that of the halide anions (Cl−, Br−, and I−) as well as other diatomic anions having cylindrical symmetry such as NO−, resulting to structures in which the ion resides on the surface of a water cluster. The exception is CN−(H2O)2, for which one water molecule is bound to either side of the anion resulting in a quasilinear structure. For the n=3 cluster the anion was found to freely “tumble” on the surface of a water trimer, since the inclusion of zero-point energy even at T=0 K stabilizes the configuration of C3 symmetry with respect to the one having the anion tilted toward the water cluster. For n=4 this motion is more restricted since the corresponding barrier at RT is 1.2 kcal/mol. It is also possible that at RT other isomers (lying within ∼0.6 kcal/mol above the global minima) are also populated, resulting in the further broadening of the PES spectra." @default.
• W2078154166 created "2016-06-24" @default.
• W2078154166 creator A5053967127 @default.
• W2078154166 creator A5062786033 @default.
• W2078154166 creator A5068503645 @default.
• W2078154166 creator A5079494932 @default.
• W2078154166 date "2010-03-28" @default.
• W2078154166 modified "2023-10-17" @default.
• W2078154166 title "Stepwise hydration of the cyanide anion: A temperature-controlled photoelectron spectroscopy and <i>ab initio</i> computational study of CN−(H2O)n, n=2–5" @default.
• W2078154166 cites W1583074465 @default.
• W2078154166 cites W1611688335 @default.
• W2078154166 cites W1622244378 @default.
• W2078154166 cites W1935731510 @default.
• W2078154166 cites W1965274294 @default.
• W2078154166 cites W1966117376 @default.
• W2078154166 cites W1968671091 @default.
• W2078154166 cites W1974285167 @default.
• W2078154166 cites W1974698529 @default.
• W2078154166 cites W1978345142 @default.
• W2078154166 cites W1978972757 @default.
• W2078154166 cites W1980980567 @default.
• W2078154166 cites W1981312082 @default.
• W2078154166 cites W1984864311 @default.
• W2078154166 cites W1987434461 @default.
• W2078154166 cites W1989605014 @default.
• W2078154166 cites W1991588548 @default.
• W2078154166 cites W1993077801 @default.
• W2078154166 cites W1993900055 @default.
• W2078154166 cites W1996649201 @default.
• W2078154166 cites W1997657113 @default.
• W2078154166 cites W1998269587 @default.
• W2078154166 cites W2000444723 @default.
• W2078154166 cites W2002224144 @default.
• W2078154166 cites W2005987526 @default.
• W2078154166 cites W2008521075 @default.
• W2078154166 cites W2008542685 @default.
• W2078154166 cites W2012458244 @default.
• W2078154166 cites W2012536169 @default.
• W2078154166 cites W2012945357 @default.
• W2078154166 cites W2025961011 @default.
• W2078154166 cites W2027888680 @default.
• W2078154166 cites W2028018713 @default.
• W2078154166 cites W2029729798 @default.
• W2078154166 cites W2037009254 @default.
• W2078154166 cites W2039113524 @default.
• W2078154166 cites W2041591938 @default.
• W2078154166 cites W2042404087 @default.
• W2078154166 cites W2058391309 @default.
• W2078154166 cites W2060169820 @default.
• W2078154166 cites W2066801128 @default.
• W2078154166 cites W2068304618 @default.
• W2078154166 cites W2068649704 @default.
• W2078154166 cites W2069006374 @default.
• W2078154166 cites W2076598330 @default.
• W2078154166 cites W2078232804 @default.
• W2078154166 cites W2078543868 @default.
• W2078154166 cites W2079160894 @default.
• W2078154166 cites W2079487294 @default.
• W2078154166 cites W2080813247 @default.
• W2078154166 cites W2082414751 @default.
• W2078154166 cites W2082962883 @default.
• W2078154166 cites W2083546989 @default.
• W2078154166 cites W2085132470 @default.
• W2078154166 cites W2088093239 @default.
• W2078154166 cites W2090537574 @default.
• W2078154166 cites W2092270677 @default.
• W2078154166 cites W2092930273 @default.
• W2078154166 cites W2093135480 @default.
• W2078154166 cites W2094550967 @default.
• W2078154166 cites W2099918432 @default.
• W2078154166 cites W2108022678 @default.
• W2078154166 cites W2126801307 @default.
• W2078154166 cites W2158052674 @default.
• W2078154166 cites W2160017838 @default.
• W2078154166 cites W2169089329 @default.
• W2078154166 cites W238961298 @default.
• W2078154166 cites W2990954466 @default.
• W2078154166 doi "https://doi.org/10.1063/1.3360306" @default.
• W2078154166 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20370122" @default.
• W2078154166 hasPublicationYear "2010" @default.
• W2078154166 type Work @default.
• W2078154166 sameAs 2078154166 @default.
• W2078154166 citedByCount "21" @default.
• W2078154166 countsByYear W20781541662012 @default.
• W2078154166 countsByYear W20781541662013 @default.
• W2078154166 countsByYear W20781541662014 @default.
• W2078154166 countsByYear W20781541662016 @default.
• W2078154166 countsByYear W20781541662017 @default.
• W2078154166 countsByYear W20781541662018 @default.
• W2078154166 countsByYear W20781541662020 @default.
• W2078154166 countsByYear W20781541662021 @default.
• W2078154166 crossrefType "journal-article" @default.
• W2078154166 hasAuthorship W2078154166A5053967127 @default.
• W2078154166 hasAuthorship W2078154166A5062786033 @default.
• W2078154166 hasAuthorship W2078154166A5068503645 @default.
• W2078154166 hasAuthorship W2078154166A5079494932 @default.
• W2078154166 hasConcept C112887158 @default.
• W2078154166 hasConcept C121332964 @default.
• W2078154166 hasConcept C145148216 @default.
• W2078154166 hasConcept C147597530 @default.

• next