Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

Adam D. Martin; Ramiz A. Boulos; Killugudi Swaminathan Iyer; Alexandre N. Sobolev; Charles S. Bond; Jerry L. Atwood; Scott J. Dalgarno; Colin L. Raston

doi:10.1039/c1cc13038b

Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

Adam D. Martin, Ramiz A. Boulos, Killugudi Swaminathan Iyer, Alexandre N. Sobolev, Charles S. Bond, Jerry L. Atwood, Scott J. Dalgarno, Colin L. Raston

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

2 Citations (Scopus)

Abstract

Hirshfeld surface analysis of the 'ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies.

Original language	English
Pages (from-to)	9882-9884
Journal	Chemical Communications
Volume	47
DOIs	https://doi.org/10.1039/c1cc13038b
Publication status	Published - 2011

Access to Document

10.1039/c1cc13038b

Cite this

@article{a0ad6395a8f14ed4871610366adb4c2c,

title = "Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis",

abstract = "Hirshfeld surface analysis of the 'ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies.",

author = "Martin, {Adam D.} and Boulos, {Ramiz A.} and {Swaminathan Iyer}, Killugudi and Sobolev, {Alexandre N.} and Bond, {Charles S.} and Atwood, {Jerry L.} and Dalgarno, {Scott J.} and Raston, {Colin L.}",

year = "2011",

doi = "10.1039/c1cc13038b",

language = "English",

volume = "47",

pages = "9882--9884",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "ROYAL SOC CHEMISTRY",

}

TY - JOUR

T1 - Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

AU - Martin, Adam D.

AU - Boulos, Ramiz A.

AU - Swaminathan Iyer, Killugudi

AU - Sobolev, Alexandre N.

AU - Bond, Charles S.

AU - Atwood, Jerry L.

AU - Dalgarno, Scott J.

AU - Raston, Colin L.

PY - 2011

Y1 - 2011

N2 - Hirshfeld surface analysis of the 'ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies.

AB - Hirshfeld surface analysis of the 'ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies.

U2 - 10.1039/c1cc13038b

DO - 10.1039/c1cc13038b

M3 - Article

SN - 1359-7345

VL - 47

SP - 9882

EP - 9884

JO - Chemical Communications

JF - Chemical Communications

ER -

Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

Abstract

Access to Document

Fingerprint

Cite this