%0 Journal Article %1 WOS:000242257500010 %A Ayala, A P %A Siesler, H W %A Boese, R %A Hoffmann, G G %A Polla, G I %A Vega, D R %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2006 %I ELSEVIER SCIENCE BV %J INTERNATIONAL JOURNAL OF PHARMACEUTICS %K DFF} Raman ab bonding; hydrogen infrared initio; polymorphism; spectroscopy; {olanzapine; %N 1-2 %P 69-79 %R 10.1016/j.ijpharm.2006.07.023 %T Solid state characterization of olanzapine polymorphs using vibrational spectroscopy %V 326 %X FT-Raman, infrared and near infrared investigations of two polymorphs of olanzapine are presented, establishing the main features that allow the discrimination of these crystalline forms using vibrational spectroscopic methods. Ab initio calculations on the basis of the density functional theory were used to determine the stable conformations. The calculated vibrational spectra were compared to the experimental ones in order to identify the conformers corresponding to each polymorph and to assign the vibrational bands to the internal vibrations of the olanzapine molecule. Our results support the hydrogen bonding pattern proposed by the reported crystalline structure and provide valuable information on the structural and thermodynamical relationship between the investigated polymorphs. (c) 2006 Elsevier B.V. All rights reserved.

@article{WOS:000242257500010, abstract = {FT-Raman, infrared and near infrared investigations of two polymorphs of olanzapine are presented, establishing the main features that allow the discrimination of these crystalline forms using vibrational spectroscopic methods. Ab initio calculations on the basis of the density functional theory were used to determine the stable conformations. The calculated vibrational spectra were compared to the experimental ones in order to identify the conformers corresponding to each polymorph and to assign the vibrational bands to the internal vibrations of the olanzapine molecule. Our results support the hydrogen bonding pattern proposed by the reported crystalline structure and provide valuable information on the structural and thermodynamical relationship between the investigated polymorphs. (c) 2006 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {Ayala, A P and Siesler, H W and Boese, R and Hoffmann, G G and Polla, G I and Vega, D R}, biburl = {https://www.bibsonomy.org/bibtex/209b10b2091826c9718dc10f159617220/ppgfis_ufc_br}, doi = {10.1016/j.ijpharm.2006.07.023}, interhash = {54c3abee865e7e254dbdcaf2aca3a369}, intrahash = {09b10b2091826c9718dc10f159617220}, issn = {0378-5173}, journal = {INTERNATIONAL JOURNAL OF PHARMACEUTICS}, keywords = {DFF} Raman ab bonding; hydrogen infrared initio; polymorphism; spectroscopy; {olanzapine;}, number = {1-2}, pages = {69-79}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Solid state characterization of olanzapine polymorphs using vibrational spectroscopy}, tppubtype = {article}, volume = 326, year = 2006 }