On the solid-state NMR spectra of naproxen

被引：15

作者：

Czernek, Jiri ^{[1
]}

机构：

[1] Acad Sci Czech Republ, Inst Macromol Chem, CR-16206 Prague 6, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 619卷

关键词：

GENERALIZED GRADIENT APPROXIMATION; CRYSTAL-STRUCTURE PREDICTION; CHEMICAL-SHIFTS; HYDROCHLORIDE; SPECTROSCOPY; PARAMETERS; EXCHANGE; ACID;

D O I：

10.1016/j.cplett.2014.11.031

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：

Two previous measurements of the C-13 and H-1 NMR isotropic chemical shifts in crystalline naproxen, which is an important pharmaceutical compound, are confronted with the results obtained from several theoretical approaches capable of the proper treatment of solid-phase effects. In the underlying geometrical optimizations, two crystal structures are considered. The agreement between the data sets is quantified, including an evaluation of the similarity between the experimental solid-state NMR spectra. The C-13-H-1 heteronuclear correlations are analyzed, and their various assignments are discussed employing the statistical treatment of the differences between the measured and theoretical isotropic chemical shifts. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：230 / 235

页数：6

共 48 条

[1] Ultrasoft pseudopotentials and projector augmented-wave data sets: application to diatomic molecules [J].

Adllan, Alwaleed Ahmed ;

Dal Corso, Andrea .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (42)

[2] Physicochemical characterization and structural evaluation of a specific 2:1 cocrystal of naproxen-nicotinamide [J].

Ando, Shigeru ;

Kikuchi, Junko ;

Fujimura, Yuko ;

Ida, Yasuo ;

Higashi, Kenjirou ;

Moribe, Kunikazu ;

Yamamoto, Keiji .

JOURNAL OF PHARMACEUTICAL SCIENCES, 2012, 101 (09) :3214-3221

[3] De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography [J].

Baias, Maria ;

Dumez, Jean-Nicolas ;

Svensson, Per H. ;

Schantz, Staffan ;

Day, Graeme M. ;

Emsley, Lyndon .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2013, 135 (46) :17501-17507

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[6] First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View [J].

Bonhomme, Christian ;

Gervais, Christel ;

Babonneau, Florence ;

Coelho, Cristina ;

Pourpoint, Frederique ;

Azais, Thierry ;

Ashbrook, Sharon E. ;

Griffin, John M. ;

Yates, Jonathan R. ;

Mauri, Francesco ;

Pickard, Chris J. .

CHEMICAL REVIEWS, 2012, 112 (11) :5733-5779

[7] The growing world of crystal forms [J].

Braga, Dario ;

Grepioni, Fabrizia ;

Maini, Lucia .

CHEMICAL COMMUNICATIONS, 2010, 46 (34) :6232-6242

[8] Applications of high-resolution 1H solid-state NMR [J].

Brown, Steven P. .

SOLID STATE NUCLEAR MAGNETIC RESONANCE, 2012, 41 :1-27

[9] Strong Intermolecular Ring Current Influence on 1H Chemical Shifts in Two Crystalline Forms of Naproxen: a Combined Solid-State NMR and DFT Study [J].

Carignani, Elisa ;

Borsacchi, Silvia ;

Bradley, Jonathan P. ;

Brown, Steven P. ;

Geppi, Marco .

JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (34) :17731-17740

[10] Polymorphism in Xaliproden (SR57746A): An X-ray Diffraction, Calorimetric, and Solid-State NMR Investigation [J].

Chandrappa, Ravi Kumar ;

Ochsenbein, Philippe ;

Martineau, Charlotte ;

Bonin, Michel ;

Althoff, Gerhard ;

Engelke, Frank ;

Malandrin, Harold ;

Castro, Bertrand ;

El Hajji, Mohamed ;

Taulelle, Francis .

CRYSTAL GROWTH & DESIGN, 2013, 13 (11) :4678-4687

← 1 2 3 4 5 →