FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2126852786> ?p ?o ?g. }

• W2126852786 endingPage "435" @default.
• W2126852786 startingPage "411" @default.
• W2126852786 abstract "Abstract Developments in the preparation of new materials for microelectronics are focusing new attention on molecular systems incorporating several arsenic atoms. A systematic investigation of the As 2 F n /As 2 F systems was carried out using Density Functional Theory methods and a DZP++ quality basis set. Global and low‐lying local geometric minima and relative energies are discussed and compared. The three types of neutral‐anion separations reported in this work are: the adiabatic electron affinity ( EA ad ), the vertical electron affinity ( EA vert ), and the vertical detachment energy ( VDE ). Harmonic vibrational frequencies pertaining to the global minimum for each compound are reported. From the first four studied species (As 2 F n , n = 1–4), all neutral molecules and their anions are shown to be stable with respect to AsAs bond breaking. The neutral As 2 F molecule and its anion are predicted to have C s symmetry. We find the trans FAsAsF isomer of C 2h symmetry and a pyramidalized vinylidene‐like AsAsF isomer of C s symmetry to be the global minima for the As 2 F 2 and As 2 F species, respectively. The lowest lying minima of As 2 F 3 and As 2 F are vinyl radical‐like structures FAsAsF 2 of C s symmetry. The neutral As 2 F 4 global minimum is a trans ‐bent (like Si 2 H 4 ) F 2 AsAsF 2 isomer of C 2 symmetry, while its anion is predicted to have an unusual fluorine‐bridged (C 1 ) structure. The global minima of the neutral As 2 F n species, n = 5–8, are weakly bound complexes, held together by dipole–dipole interactions. All such structures have the AsF m AsF n form, where (m,n) is (2,3) for As 2 F 5 , (3,3) for As 2 F 6 , (4,3) for As 2 F 7 , and (5,3) for As 2 F 8 . For As 2 F 8 the beautiful pentavalent F 4 AsAsF 4 structure (analogous to the stable AsF 5 molecule) lies about 30 kcal/mol above the AsF 3 · · · AsF 5 complex. The stability of AsF 5 depends crucially on the strong AsF bonds, and replacing one of these with an AsAs bond (in F 4 AsAsF 4 ) has a very negative impact on the molecule's stability. The anions As 2 F , n = 5–8, are shown to be stable with respect to the AsAs bond breaking, and we predict that all of them have fluorine‐bridged or fluorine‐linked structures. The zero‐point vibrational energy corrected adiabatic electron affinities are predicted to be 2.28 eV (As 2 F), 1.95 eV (As 2 F 2 ), 2.39 eV (As 2 F 3 ), 1.71 eV (As 2 F 4 ), 2.72 eV (As 2 F 5 ), 1.79 eV (As 2 F 6 ), 5.26 eV (As 2 F 7 ), and 3.40 eV (As 2 F 8 ) from the BHLYP method. Vertical detachment energies are rather large, especially for species with fluorine‐bridged global minima, having values up to 6.45 eV (As 2 F 7 , BHLYP). © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 411–435, 2005" @default.
• W2126852786 created "2016-06-24" @default.
• W2126852786 creator A5033633287 @default.
• W2126852786 creator A5056861040 @default.
• W2126852786 date "2005-02-01" @default.
• W2126852786 modified "2023-09-29" @default.
• W2126852786 title "Structures and electron affinities of the di-arsenic fluorides As₂F_n/As₂F n− (<i>n</i>= 1-8)" @default.
• W2126852786 cites W1492679121 @default.
• W2126852786 cites W1535230002 @default.
• W2126852786 cites W1964043876 @default.
• W2126852786 cites W1970029373 @default.
• W2126852786 cites W1970351420 @default.
• W2126852786 cites W1982356449 @default.
• W2126852786 cites W1990042728 @default.
• W2126852786 cites W2001082945 @default.
• W2126852786 cites W2013145433 @default.
• W2126852786 cites W2014681903 @default.
• W2126852786 cites W2023271753 @default.
• W2126852786 cites W2030687437 @default.
• W2126852786 cites W2033912954 @default.
• W2126852786 cites W2034945712 @default.
• W2126852786 cites W2036241080 @default.
• W2126852786 cites W2037821025 @default.
• W2126852786 cites W2039090616 @default.
• W2126852786 cites W2041019315 @default.
• W2126852786 cites W2043155762 @default.
• W2126852786 cites W2046696059 @default.
• W2126852786 cites W2049864382 @default.
• W2126852786 cites W2050612564 @default.
• W2126852786 cites W2052049376 @default.
• W2126852786 cites W2056612831 @default.
• W2126852786 cites W2060299185 @default.
• W2126852786 cites W2060871559 @default.
• W2126852786 cites W2062340785 @default.
• W2126852786 cites W2066078249 @default.
• W2126852786 cites W2067280957 @default.
• W2126852786 cites W2078146328 @default.
• W2126852786 cites W2084551838 @default.
• W2126852786 cites W2086134706 @default.
• W2126852786 cites W2086957099 @default.
• W2126852786 cites W2094269625 @default.
• W2126852786 cites W2126012569 @default.
• W2126852786 cites W2134124489 @default.
• W2126852786 cites W2143981217 @default.
• W2126852786 cites W2145181619 @default.
• W2126852786 cites W2165024036 @default.
• W2126852786 cites W2949734244 @default.
• W2126852786 cites W2949958520 @default.
• W2126852786 cites W2952402341 @default.
• W2126852786 cites W3137997237 @default.
• W2126852786 cites W4230151690 @default.
• W2126852786 cites W4235774074 @default.
• W2126852786 doi "https://doi.org/10.1002/jcc.20171" @default.
• W2126852786 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15688438" @default.
• W2126852786 hasPublicationYear "2005" @default.
• W2126852786 type Work @default.
• W2126852786 sameAs 2126852786 @default.
• W2126852786 citedByCount "5" @default.
• W2126852786 countsByYear W21268527862012 @default.
• W2126852786 countsByYear W21268527862020 @default.
• W2126852786 crossrefType "journal-article" @default.
• W2126852786 hasAuthorship W2126852786A5033633287 @default.
• W2126852786 hasAuthorship W2126852786A5056861040 @default.
• W2126852786 hasConcept C121332964 @default.
• W2126852786 hasConcept C145148216 @default.
• W2126852786 hasConcept C147597530 @default.
• W2126852786 hasConcept C147789679 @default.
• W2126852786 hasConcept C152365726 @default.
• W2126852786 hasConcept C178790620 @default.
• W2126852786 hasConcept C184779094 @default.
• W2126852786 hasConcept C185592680 @default.
• W2126852786 hasConcept C2524010 @default.
• W2126852786 hasConcept C2779886137 @default.
• W2126852786 hasConcept C2781238429 @default.
• W2126852786 hasConcept C32909587 @default.
• W2126852786 hasConcept C33923547 @default.
• W2126852786 hasConcept C40875361 @default.
• W2126852786 hasConcept C65956243 @default.
• W2126852786 hasConcept C8010536 @default.
• W2126852786 hasConcept C96149497 @default.
• W2126852786 hasConceptScore W2126852786C121332964 @default.
• W2126852786 hasConceptScore W2126852786C145148216 @default.
• W2126852786 hasConceptScore W2126852786C147597530 @default.
• W2126852786 hasConceptScore W2126852786C147789679 @default.
• W2126852786 hasConceptScore W2126852786C152365726 @default.
• W2126852786 hasConceptScore W2126852786C178790620 @default.
• W2126852786 hasConceptScore W2126852786C184779094 @default.
• W2126852786 hasConceptScore W2126852786C185592680 @default.
• W2126852786 hasConceptScore W2126852786C2524010 @default.
• W2126852786 hasConceptScore W2126852786C2779886137 @default.
• W2126852786 hasConceptScore W2126852786C2781238429 @default.
• W2126852786 hasConceptScore W2126852786C32909587 @default.
• W2126852786 hasConceptScore W2126852786C33923547 @default.
• W2126852786 hasConceptScore W2126852786C40875361 @default.
• W2126852786 hasConceptScore W2126852786C65956243 @default.
• W2126852786 hasConceptScore W2126852786C8010536 @default.
• W2126852786 hasConceptScore W2126852786C96149497 @default.
• W2126852786 hasFunder F4320306076 @default.

• next