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Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-State Density Functional Theory and Low-Frequency Vibrational Spectroscopy.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-State Density Functional Theory and Low-Frequency Vibrational Spectroscopy./
作者:	Davis, Margaret P.
面頁冊數:	1 online resource (394 pages)
附註:	Source: Dissertations Abstracts International, Volume: 84-02, Section: B.
Contained By:	Dissertations Abstracts International84-02B.
標題:	Physical chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=29255042click for full text (PQDT)
ISBN:	9798841727194

Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-State Density Functional Theory and Low-Frequency Vibrational Spectroscopy.
Davis, Margaret P.

Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-State Density Functional Theory and Low-Frequency Vibrational Spectroscopy. - 1 online resource (394 pages)

Source: Dissertations Abstracts International, Volume: 84-02, Section: B.

Thesis (Ph.D.)--Syracuse University, 2022.

Includes bibliographical references

Due to the importance of maintaining stable and effective pharmaceutical solid doses, it is critical to study the variety of solid forms that active pharmaceutical ingredients can adopt including polymorphs, hydrates, and cocrystals. In this work, low-frequency vibrational spectroscopies and rigorous quantum mechanical simulations are combined to provide a new technique for characterizing and investigating pharmaceutically relevant polymorphs, hydrates, and cocrystals as well as a series of model cocrystals.Low-frequency spectra in the sub-200 cm-1 range provide not only unique and characteristic spectra for all of the systems explored here but, along with X-ray structural parameters, they offer a way to benchmark computational models and ensure that the models are fully capturing essential components such as the packing arrangement and the intermolecular forces present. Accurate quantum mechanical simulations allow us to determine the exact motions associated with specific low-frequency vibrational modes and this work demonstrates that large pharmaceuticals, including ones with multiple species like cocrystals, can be successfully modeled with solid-state density functional theory. Solid-state density functional theory also delivers a way to investigate how the conformations of molecules differ between polymorphs and how manipulation of the hydrogen bonding network of a solid may affect the overall stability. By studying the intermolecular forces present in the different forms, insights into stability can be made to aid future pharmaceutical crystal engineering endeavors.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9798841727194Subjects--Topical Terms:

1981412
Physical chemistry.
Subjects--Index Terms:

CocrystalsIndex Terms--Genre/Form:

542853
Electronic books.

Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-State Density Functional Theory and Low-Frequency Vibrational Spectroscopy.
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