T-dependence of the vibrational dynamics of IBP/diME-β-CD in solid state: A FT-IR spectral and quantum chemical study

被引：12

作者：

Crupi, V. ^{[1
,2
]}

Guella, G. ^{[3
]}

Majolino, D. ^{[1
,2
]}

Mancini, I. ^{[3
]}

Rossi, B. ^{[3
]}

Stancanelli, R. ^{[4
]}

Venuti, V. ^{[1
,2
]}

Verrocchio, P. ^{[3
]}

Viliani, G. ^{[3
]}

机构：

[1] Univ Messina, Dept Phys, I-98166 Messina, Italy

[2] UdR Messina, CNISM, I-98166 Messina, Italy

[3] Univ Trent, Dept Phys, I-38050 Trento, Italy

[4] Univ Messina, Pharmacochem Dept, I-98168 Messina, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 972卷 / 1-3期

关键词：

Inclusion complexes; FTIR-ATR spectroscopy; DFT calculations; INCLUSION COMPLEXES; CYCLODEXTRIN; IBUPROFEN; DRUGS;

D O I：

10.1016/j.molstruc.2010.01.055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Solid inclusion complex of the non-steroidal anti-inflammatory drug Ibuprofen (IBP, (2-[4-(2-methylpropyl)phenyl]-propanoic acid) with (2,6-dimethyl)-beta-cyclodextrin (diME-beta-CD) has been investigated by Fourier transform infrared spectroscopy in attenuated total reflectance geometry (FTIR-ATR spectroscopy) and numerical simulation. The complexation-induced changes in the FTIR-ATR spectrum of IBP have been interpreted by comparison with the theoretical vibrational wavenumbers and IR intensities of dimeric structures of IBP, derived from symmetric hydrogen bonding of the two carboxylic groups, computed by using Density Functional Theory (DFT) calculations. From temperature-dependent studies, the enthalpy change Delta H associated with the binding of IBP with diME-beta-CD for 1:1 stoichiometry, in solid phase, has been estimated. (c) 2010 Elsevier B.V. All rights reserved.

引用

页码：75 / 80

页数：6

共 24 条

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