Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls

E. Borissenko; F. Porcher; I. Jui Hsu; Yu Wang; K. Kato; M. Takata; M. Souhassou; C. Lecomte

doi:10.1016/S0167-2991(08)80298-4

Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls

E. Borissenko, F. Porcher, I. Jui Hsu, Yu Wang, K. Kato, M. Takata, M. Souhassou, C. Lecomte

SRIS - SR Core Research Division

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

1 Citation (Scopus)

Abstract

Powder, and seldom single crystal diffraction, provides the first structural information about zeolites. However, because it is unable to take account of local defects or disorder, diffraction has to be supplemented ancillary information e.g. from local spectroscopies. The resulting structure may be used subsequently as a starting point for molecular dynamics/Monte Carlo studies of (guest-host) systems that gives in their turn new insight on the structural hypotheses assumed during diffraction data refinement.

Original language	English
Title of host publication	Zeolites and related materials
Subtitle of host publication	Trends, targets and challenges
Editors	Antoine Gedeon, Pascale Massiani, Florence Babonneau
Pages	721-724
Number of pages	4
Edition	SUPPL. PART A
DOIs	https://doi.org/10.1016/S0167-2991(08)80298-4
Publication status	Published - 2008

Publication series

Name	Studies in Surface Science and Catalysis
Number	SUPPL. PART A
Volume	174
ISSN (Print)	0167-2991

Keywords

Diffraction
Guest-host interactions
Modeling
XAFS

Access to Document

10.1016/S0167-2991(08)80298-4

Cite this

Borissenko, E., Porcher, F., Hsu, I. J., Wang, Y., Kato, K., Takata, M., Souhassou, M., & Lecomte, C. (2008). Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls. In A. Gedeon, P. Massiani, & F. Babonneau (Eds.), Zeolites and related materials: Trends, targets and challenges (SUPPL. PART A ed., pp. 721-724). (Studies in Surface Science and Catalysis; Vol. 174, No. SUPPL. PART A). https://doi.org/10.1016/S0167-2991(08)80298-4

@inbook{d769131d7e0c42f2ac49137225766b00,

title = "Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls",

abstract = "Powder, and seldom single crystal diffraction, provides the first structural information about zeolites. However, because it is unable to take account of local defects or disorder, diffraction has to be supplemented ancillary information e.g. from local spectroscopies. The resulting structure may be used subsequently as a starting point for molecular dynamics/Monte Carlo studies of (guest-host) systems that gives in their turn new insight on the structural hypotheses assumed during diffraction data refinement.",

keywords = "Diffraction, Guest-host interactions, Modeling, XAFS",

author = "E. Borissenko and F. Porcher and Hsu, {I. Jui} and Yu Wang and K. Kato and M. Takata and M. Souhassou and C. Lecomte",

year = "2008",

doi = "10.1016/S0167-2991(08)80298-4",

language = "English",

isbn = "9780444532961",

series = "Studies in Surface Science and Catalysis",

number = "SUPPL. PART A",

pages = "721--724",

editor = "Antoine Gedeon and Pascale Massiani and Florence Babonneau",

booktitle = "Zeolites and related materials",

edition = "SUPPL. PART A",

}

Borissenko, E, Porcher, F, Hsu, IJ, Wang, Y, Kato, K, Takata, M, Souhassou, M & Lecomte, C 2008, Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls. in A Gedeon, P Massiani & F Babonneau (eds), Zeolites and related materials: Trends, targets and challenges. SUPPL. PART A edn, Studies in Surface Science and Catalysis, no. SUPPL. PART A, vol. 174, pp. 721-724. https://doi.org/10.1016/S0167-2991(08)80298-4

Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls. / Borissenko, E.; Porcher, F.; Hsu, I. Jui et al.
Zeolites and related materials: Trends, targets and challenges. ed. / Antoine Gedeon; Pascale Massiani; Florence Babonneau. SUPPL. PART A. ed. 2008. p. 721-724 (Studies in Surface Science and Catalysis; Vol. 174, No. SUPPL. PART A).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - Using XRD for the modelling of interactions in (guest-host) systems

T2 - Success and pitfalls

AU - Borissenko, E.

AU - Porcher, F.

AU - Hsu, I. Jui

AU - Wang, Yu

AU - Kato, K.

AU - Takata, M.

AU - Souhassou, M.

AU - Lecomte, C.

PY - 2008

Y1 - 2008

N2 - Powder, and seldom single crystal diffraction, provides the first structural information about zeolites. However, because it is unable to take account of local defects or disorder, diffraction has to be supplemented ancillary information e.g. from local spectroscopies. The resulting structure may be used subsequently as a starting point for molecular dynamics/Monte Carlo studies of (guest-host) systems that gives in their turn new insight on the structural hypotheses assumed during diffraction data refinement.

AB - Powder, and seldom single crystal diffraction, provides the first structural information about zeolites. However, because it is unable to take account of local defects or disorder, diffraction has to be supplemented ancillary information e.g. from local spectroscopies. The resulting structure may be used subsequently as a starting point for molecular dynamics/Monte Carlo studies of (guest-host) systems that gives in their turn new insight on the structural hypotheses assumed during diffraction data refinement.

KW - Diffraction

KW - Guest-host interactions

KW - Modeling

KW - XAFS

UR - http://www.scopus.com/inward/record.url?scp=56049087951&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=56049087951&partnerID=8YFLogxK

U2 - 10.1016/S0167-2991(08)80298-4

DO - 10.1016/S0167-2991(08)80298-4

M3 - Chapter

AN - SCOPUS:56049087951

SN - 9780444532961

T3 - Studies in Surface Science and Catalysis

SP - 721

EP - 724

BT - Zeolites and related materials

A2 - Gedeon, Antoine

A2 - Massiani, Pascale

A2 - Babonneau, Florence

ER -

Borissenko E, Porcher F, Hsu IJ, Wang Y, Kato K, Takata M et al. Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls. In Gedeon A, Massiani P, Babonneau F, editors, Zeolites and related materials: Trends, targets and challenges. SUPPL. PART A ed. 2008. p. 721-724. (Studies in Surface Science and Catalysis; SUPPL. PART A). doi: 10.1016/S0167-2991(08)80298-4

Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls

Abstract

Publication series

Keywords

Access to Document

Other files and links

Fingerprint

Cite this