De novo structure-based design of ion-pair triple-stranded helicates

Chuandong Jia; Benjamin P. Hay; Radu Custelcean

doi:10.1021/ic500334e

De novo structure-based design of ion-pair triple-stranded helicates

Chuandong Jia, Benjamin P. Hay, Radu Custelcean

Chemical Separations Group

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20 Scopus citations

Abstract

We present a generalized approach toward the design of ion-pair ML ₃A helicates assembled by coordination of metal cations (M) and anions (A) by ditopic chelating ligands (L). This computational approach, based on de novo structure-based design principles implemented in the HostDesigner software, led to identification of synthetically accessible ditopic ligands that are structurally encoded to form charge-neutral ion-pair helicates with FeSO₄ or LnPO₄.

Original language	English
Pages (from-to)	3893-3898
Number of pages	6
Journal	Inorganic Chemistry
Volume	53
Issue number	7
DOIs	https://doi.org/10.1021/ic500334e
State	Published - Apr 7 2014

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title = "De novo structure-based design of ion-pair triple-stranded helicates",

abstract = "We present a generalized approach toward the design of ion-pair ML 3A helicates assembled by coordination of metal cations (M) and anions (A) by ditopic chelating ligands (L). This computational approach, based on de novo structure-based design principles implemented in the HostDesigner software, led to identification of synthetically accessible ditopic ligands that are structurally encoded to form charge-neutral ion-pair helicates with FeSO4 or LnPO4.",

author = "Chuandong Jia and Hay, \{Benjamin P.\} and Radu Custelcean",

year = "2014",

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AU - Jia, Chuandong

AU - Hay, Benjamin P.

AU - Custelcean, Radu

PY - 2014/4/7

Y1 - 2014/4/7

N2 - We present a generalized approach toward the design of ion-pair ML 3A helicates assembled by coordination of metal cations (M) and anions (A) by ditopic chelating ligands (L). This computational approach, based on de novo structure-based design principles implemented in the HostDesigner software, led to identification of synthetically accessible ditopic ligands that are structurally encoded to form charge-neutral ion-pair helicates with FeSO4 or LnPO4.

AB - We present a generalized approach toward the design of ion-pair ML 3A helicates assembled by coordination of metal cations (M) and anions (A) by ditopic chelating ligands (L). This computational approach, based on de novo structure-based design principles implemented in the HostDesigner software, led to identification of synthetically accessible ditopic ligands that are structurally encoded to form charge-neutral ion-pair helicates with FeSO4 or LnPO4.

UR - https://www.scopus.com/pages/publications/84897992243

U2 - 10.1021/ic500334e

DO - 10.1021/ic500334e

M3 - Article

AN - SCOPUS:84897992243

SN - 0020-1669

VL - 53

SP - 3893

EP - 3898

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 7

ER -

De novo structure-based design of ion-pair triple-stranded helicates

Abstract

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