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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F02%3A00006521%21RIV09-MSM-14310___
rdf:type
n8:Vysledek skos:Concept
dcterms:description
This paper analyzes the importance of s,p mixing-a necessary addition to the simplest Rundle-Pimentel picture-and periodic and group trends in electron-rich three-center bonding. Our analysis proceeds through a detailed quantum chemical study of the stability of electron-rich three-center bonding in triatomic 22-valence electron anions, To provide interpretations, a perturbational molecular orbital (MO) analysis of s,p mixing is carried out. This analysis of the orbitals and the overlap populations is then tested by density functional calculations for a number of linear trihalides, trichalcogenides, and tripnictides. The most important effect of s,p mixing on the in-line bonding is in destabilization of the 3sigma(g) orbital and is determined by the overlap between the s orbital of the central atom and the p orbital of the terminal atom. Further destabilization arises from the repulsion of p, lone pairs. Both of these antibonding effects increase with increasing negative charge of the system. The stab This paper analyzes the importance of s,p mixing-a necessary addition to the simplest Rundle-Pimentel picture-and periodic and group trends in electron-rich three-center bonding. Our analysis proceeds through a detailed quantum chemical study of the stability of electron-rich three-center bonding in triatomic 22-valence electron anions, To provide interpretations, a perturbational molecular orbital (MO) analysis of s,p mixing is carried out. This analysis of the orbitals and the overlap populations is then tested by density functional calculations for a number of linear trihalides, trichalcogenides, and tripnictides. The most important effect of s,p mixing on the in-line bonding is in destabilization of the 3sigma(g) orbital and is determined by the overlap between the s orbital of the central atom and the p orbital of the terminal atom. Further destabilization arises from the repulsion of p, lone pairs. Both of these antibonding effects increase with increasing negative charge of the system. The stab This paper analyzes the importance of s,p mixing-a necessary addition to the simplest Rundle-Pimentel picture-and periodic and group trends in electron-rich three-center bonding. Our analysis proceeds through a detailed quantum chemical study of the stability of electron-rich three-center bonding in triatomic 22-valence electron anions, To provide interpretations, a perturbational molecular orbital (MO) analysis of s,p mixing is carried out. This analysis of the orbitals and the overlap populations is then tested by density functional calculations for a number of linear trihalides, trichalcogenides, and tripnictides. The most important effect of s,p mixing on the in-line bonding is in destabilization of the 3sigma(g) orbital and is determined by the overlap between the s orbital of the central atom and the p orbital of the terminal atom. Further destabilization arises from the repulsion of p, lone pairs. Both of these antibonding effects increase with increasing negative charge of the system. The stab
dcterms:title
Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block
skos:prefLabel
Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block
skos:notation
RIV/00216224:14310/02:00006521!RIV09-MSM-14310___
n3:aktivita
n5:Z
n3:aktivity
Z(MSM 143100011)
n3:cisloPeriodika
17
n3:dodaniDat
n17:2009
n3:domaciTvurceVysledku
n10:1962604
n3:druhVysledku
n13:J
n3:duvernostUdaju
n4:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
644805
n3:idVysledku
RIV/00216224:14310/02:00006521
n3:jazykVysledku
n12:eng
n3:klicovaSlova
AB-INITIO CALCULATIONS; GAS-PHASE; POLYHALIDE ANIONS; CRYSTAL-STRUCTURE; TRIFLUORIDE ION; SOLID-STATE; ENERGY; HYPERVALENT; APPROXIMATION; STABILITY
n3:klicoveSlovo
n6:GAS-PHASE n6:ENERGY n6:POLYHALIDE%20ANIONS n6:STABILITY n6:APPROXIMATION n6:CRYSTAL-STRUCTURE n6:AB-INITIO%20CALCULATIONS n6:SOLID-STATE n6:TRIFLUORIDE%20ION n6:HYPERVALENT
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[F29A6B3977FD]
n3:nazevZdroje
J. Am. Chem. Soc.
n3:obor
n14:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:rokUplatneniVysledku
n17:2002
n3:svazekPeriodika
124
n3:tvurceVysledku
Munzarová, Markéta Hoffmann, Roald
n3:zamer
n16:MSM%20143100011
s:issn
0002-7863
s:numberOfPages
9
n15:organizacniJednotka
14310