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Molecules 2017, 22(6), 956; doi:10.3390/molecules22060956

From Intermolecular Interactions to Texture in Polycrystalline Surfaces of 1,ω-alkanediols (ω = 10–13)

1
Área Académica de Ciencias de la Tierra y Materiales, Universidad Autónoma del Estado de Hidalgo, Ciudad del Conocimiento, Col. Carboneras, Mineral de la Reforma, 42184 Hidalgo, Mexico
2
Universidad Politécnica de Pachuca, Carretera Pachuca-Cd. Sahagún km 20 Ex-Hacienda de Santa Bárbara, Zempoala, 43830 Hidalgo, Mexico
3
Centro de Investigación y Estudios Avanzados, Unidad Querétaro, Querétaro, 76200 Querétaro, Mexico
4
División de Estudios de Posgrado e Investigación, Instituto Tecnológico de Toluca, Av. Tecnológico s/n Colonia Agrícola Bella Vista, 52149 Metepec, México
5
Department of Chemical Engineering, The University of Texas at Austin, Austin, 78712-1589 TX, USA
*
Authors to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 19 April 2017 / Accepted: 5 June 2017 / Published: 8 June 2017
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Abstract

Differences on herringbone molecular arrangement in two forms of long-chain 1,ω-alkanediols (CnH2n+2O2 with n = 10, 11, 12, 13) are explained from the analysis of O-H···O hydrogen-bond sequences in infinite chains and the role of a C-H···O intramolecular hydrogen-bond in stabilization of a gauche defect, as well as the inter-grooving effectiveness on molecular packing. GIXD (Glancing Incidence X-ray Diffraction) experiments were conducted on polycrystalline monophasic samples. Diffracted intensities were treated with the multi-axial March-Dollase method to correlate energetic and geometrical features of molecular interactions with the crystalline morphology and textural pattern of samples. The monoclinic (P21/c, Z = 2) crystals of the even-numbered members (n = 10, 12; DEDOL and DODOL, respectively) are diametrical prisms with combined form {104}/{-104}/{001} and present a two-fold platelet-like preferred orientation, whereas orthorhombic (P212121, Z = 4) odd-numbered members (n = 11, 13; UNDOL and TRDOL, respectively) present a dominant needle-like orientation on direction [101] (fiber texture). We show that crystalline structures of medium complexity and their microstructures can be determined from rapid GIXD experiments from standard radiation, combined with molecular replacement procedure using crystal structures of compounds with higher chain lengths as reference data. View Full-Text
Keywords: Glancing Incidence X-ray diffraction; multiaxial preferred orientation; Rietveld refinement; C-H···O and O-H···O hydrogen bonds; alkanediol forms and polytypes Glancing Incidence X-ray diffraction; multiaxial preferred orientation; Rietveld refinement; C-H···O and O-H···O hydrogen bonds; alkanediol forms and polytypes
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Luis-Raya, G.; Ramírez-Cardona, M.; Luna-Bárcenas, G.; Hernández-Landaverde, M.A.; Jiménez-Nieto, A.; García-Rivas, J.L.; España-Sánchez, B.L.; Sanchez, I.C. From Intermolecular Interactions to Texture in Polycrystalline Surfaces of 1,ω-alkanediols (ω = 10–13). Molecules 2017, 22, 956.

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