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• W3007625963 startingPage "1094" @default.
• W3007625963 abstract "Abstract Boron forms a rich variety of low‐dimensional nanosystems, including the newly discovered helix Be 6 B 10 2− ( 1 ) and Be 6 B 11 − ( 2 ) clusters. We report herein on the elucidation of chemical bonding in clusters 1 / 2 , using the modern quantum chemistry tools of canonical molecular orbital analyses and adaptive natural density partitioning (AdNDP). It is shown that clusters 1 / 2 contain a chiral helix Be 2 B 10 Be 2 or Be 2 B 11 Be 2 skeleton with a total of 11 and 12 segments, respectively, which effectively curve into “helical pseudo rings” and chemically consist of two “quasicircles” as defined by their anchoring Be centers. The helix skeleton is connected via Lewis‐type B−B and Be−B−Be σ bonds, being further stabilized by island π/σ bonds and a loose π bond at the junction. The Be 6 component in 1 / 2 assumes a distorted prism shape only physically, and it is fragmented into four parts: two terminal Be 2 dimers and two isolated Be centers. A Be 2 dimer at the far end manages to bend over and cap a quasicircle from one side of B plane. Consequently, each quasicircle of a helical pseudo ring is capped from opposite sides by two Be 2 /Be units, facilitating intramolecular charge‐transfers of 5 electrons from Be to B. Overall, the folding of B helix involves as many as 10 electrons. The enormous electrostatics offers the ultimate driving forces for B helix formation." @default.
• W3007625963 created "2020-03-06" @default.
• W3007625963 creator A5014394467 @default.
• W3007625963 creator A5028539012 @default.
• W3007625963 creator A5030069001 @default.
• W3007625963 creator A5091170290 @default.
• W3007625963 date "2020-02-27" @default.
• W3007625963 modified "2023-10-14" @default.
• W3007625963 title "Boron‐Based Chiral Helix Be₆B₁₀²⁻ and Be₆B₁₁⁻ Clusters: Structures, Chemical Bonding, and Formation Mechanism" @default.
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• W3007625963 doi "https://doi.org/10.1002/asia.201901640" @default.
• W3007625963 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32104982" @default.
• W3007625963 hasPublicationYear "2020" @default.
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