DFT studies on hexaborate(2-) and heptaborate(2-) anions

Richard Davies; Michael Beckett; Charlotte Jones

doi:10.1080/10426507.2015.1128923

DFT studies on hexaborate(2-) and heptaborate(2-) anions

Richard Davies
, Michael Beckett
, Charlotte Jones

Allbwn ymchwil: Cyfraniad at gyfnodolyn › Erthygl › adolygiad gan gymheiriaid

286 Wedi eu Llwytho i Lawr (Pure)

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Bond counting rules (BCR) allow chemists to unearth low-energy structures by sequentially sieving undesirable interactions whilst maximizing stabilizing interactions. The approach is applied to model hydrogen-bonding in polyborate anions.

Iaith wreiddiol	Saesneg
Tudalennau (o-i)	633-637
Cyfnodolyn	Phosphorus, Sulfur and Silicon and the Related Elements
Cyfrol	191
Rhif cyhoeddi	4
Dyddiad ar-lein cynnar	18 Chwef 2016
Dynodwyr Gwrthrych Digidol (DOIs)	https://doi.org/10.1080/10426507.2015.1128923
Statws	Cyhoeddwyd - 1 Ebr 2016

Mynediad at Ddogfen

10.1080/10426507.2015.1128923

PS Si 2016 vol 191 p633Llawysgrif awdur wedi’i dderbyn, 518 KB

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@article{20d05fb530bc40098d6be47991701d70,

title = "DFT studies on hexaborate(2-) and heptaborate(2-) anions",

abstract = "Bond counting rules (BCR) allow chemists to unearth low-energy structures by sequentially sieving undesirable interactions whilst maximizing stabilizing interactions. The approach is applied to model hydrogen-bonding in polyborate anions.",

keywords = "Polyborate anions, hydrogen bonding,, DFT, Hexoborate, Heptaborate",

author = "Richard Davies and Michael Beckett and Charlotte Jones",

year = "2016",

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doi = "10.1080/10426507.2015.1128923",

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T1 - DFT studies on hexaborate(2-) and heptaborate(2-) anions

AU - Davies, Richard

AU - Beckett, Michael

AU - Jones, Charlotte

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N2 - Bond counting rules (BCR) allow chemists to unearth low-energy structures by sequentially sieving undesirable interactions whilst maximizing stabilizing interactions. The approach is applied to model hydrogen-bonding in polyborate anions.

AB - Bond counting rules (BCR) allow chemists to unearth low-energy structures by sequentially sieving undesirable interactions whilst maximizing stabilizing interactions. The approach is applied to model hydrogen-bonding in polyborate anions.

KW - Polyborate anions

KW - hydrogen bonding,

KW - DFT

KW - Hexoborate

KW - Heptaborate

U2 - 10.1080/10426507.2015.1128923

DO - 10.1080/10426507.2015.1128923

M3 - Article

SN - 1042-6507

VL - 191

SP - 633

EP - 637

JO - Phosphorus, Sulfur and Silicon and the Related Elements

JF - Phosphorus, Sulfur and Silicon and the Related Elements

IS - 4

ER -

DFT studies on hexaborate(2-) and heptaborate(2-) anions

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