Structural phase transitions and molecular modeling in buthylene diammonium lead tetrachloride

Fourati, N., Abid, Y., Kamoun, S., Daoud, A. and Depmeier, W. (1998) Structural phase transitions and molecular modeling in buthylene diammonium lead tetrachloride Annales de Chimie Science des Matériaux, 23 (1-2). pp. 181-185. DOI 10.1016/s0151-9107(98)80051-2.

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Abstract

Summary Differential scanning calorimetry and X-ray diffraction studies performed on perovskite type layer compound NH3(CH2)nNH3 MCl4 reveal a second order phase transition near 200 K. This transition is of order - disorder type and involves mainly the conformational motions of the organic chain. Different conformations of the chain NH3(CH2)4NH3 have been tentatively calculated by molecular modeling. Suprisingly, among the five minimized and selected conformations three conformations were identified with the observed ones in the structures of NH3(CH2)4NH3MCl4 M = Pb, Cd and Mn.Résumé Des études de calorimétrie différentielle et de diffraction des rayons X ont été effectuées sur le composé bidimensionnel du type perovskite NH3(CH2)nNH3 MCl4, révélt une transition de phase du second ordre à 200 K. Cette transition est du type ordre - désordre mettant en jeu essentiellement les changements conformationnels de la chaie organique. Une étude de modélisation moléculaire nous a permis de déterminer les conformations les plus stables. Parmi les 5 conformations obtenues nous avons identifié les 3 conformations observées dans les structures de NH3(CH2)4NH3MCl4 M = Pb, Cd et Mn.

Document Type: Article
Research affiliation: Kiel University
Refereed: Yes
DOI etc.: 10.1016/s0151-9107(98)80051-2
ISSN: 0151-9107
Date Deposited: 02 Feb 2012 09:37
Last Modified: 28 Mar 2018 10:16
URI: http://eprints.uni-kiel.de/id/eprint/15511

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