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

Research output: Contribution to journal › Article › peer-review

280 Downloads (Pure)

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.

Original language	English
Pages (from-to)	633-637
Journal	Phosphorus, Sulfur and Silicon and the Related Elements
Volume	191
Issue number	4
Early online date	18 Feb 2016
DOIs	https://doi.org/10.1080/10426507.2015.1128923
Publication status	Published - 1 Apr 2016

Keywords

Polyborate anions
hydrogen bonding,
DFT
Hexoborate
Heptaborate

Access to Document

10.1080/10426507.2015.1128923

PS Si 2016 vol 191 p633Accepted author manuscript, 518 KB

Cite this

@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",

month = apr,

day = "1",

doi = "10.1080/10426507.2015.1128923",

language = "English",

volume = "191",

pages = "633--637",

journal = "Phosphorus, Sulfur and Silicon and the Related Elements",

issn = "1042-6507",

publisher = "Taylor and Francis Ltd.",

number = "4",

}

TY - JOUR

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

AU - Davies, Richard

AU - Beckett, Michael

AU - Jones, Charlotte

PY - 2016/4/1

Y1 - 2016/4/1

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

Abstract

Keywords

Access to Document

Fingerprint

Cite this