This paper presents a case study that analyzes the vibrational modes of pharmaceutical terahertz spectra composed of molecular crystals in detail using first-principles calculations.
The technical information magazine The TRC News provides the latest information on analytical techniques that are useful for research and development, solving production troubles, and quality control. [Abstract] The absorption spectra obtained by terahertz spectroscopy reflect vibrations across the entire molecule, including intermolecular vibrations related to hydrogen bonding and molecular interactions, often making peak attribution complex and difficult. This paper presents a case study where first-principles calculations were used to analyze the vibrational modes in the terahertz spectroscopic spectra of pharmaceuticals composed of molecular crystals in detail. [Table of Contents] 1. Introduction 2. Calculation Methods 3. Vibrational Mode Analysis of Barbital 4. Vibrational Mode Analysis of Famotidine 5. Conclusion
Inquire About This Product
basic information
Technical Information Magazine The TRC News "First-Principles Calculation of Terahertz Absorption Spectra of Crystalline Pharmaceuticals" [Abstract] The absorption spectra obtained by terahertz spectroscopy reflect vibrations across the entire molecule, including intermolecular vibrations related to hydrogen bonding and intermolecular interactions, making peak attribution often complex and difficult. This paper presents a case study where first-principles calculations were used to analyze the vibrational modes in the terahertz spectroscopic spectra of pharmaceuticals composed of molecular crystals in detail. [Table of Contents] 1. Introduction 2. Calculation Methods 3. Vibrational Mode Analysis of Barbiturates 4. Vibrational Mode Analysis of Famotidine 5. Conclusion [Figures and Tables] Figures 1-5: Crystal structure, absorption spectrum, and main peak vibrational modes of Barbiturates Figures 6-10: Crystal structure, absorption spectrum, and main peak vibrational modes of Famotidine Table 1: Main peak wavenumbers (cm−1) of the absorption spectrum of Barbiturates in the terahertz region Table 2: Main peak wavenumbers (cm−1) of the absorption spectrum of Famotidine in the terahertz region
Price information
2,200 yen (including tax)
Price range
P1
Delivery Time
P1
※Web application, PayPal payment
Applications/Examples of results
Please see https://www.toray-research.co.jp/service/trcnews/.
Company information
At Toray Research Center, Inc., we provide technical support through analytical techniques and physical property analysis to address various challenges in research and development as well as production fields via contract analysis. Based on our long-standing achievements and extensive experience in analysis and physical property evaluation, we continue to strive to meet the advanced and diverse needs of our customers.
![Beginner's Online Course (e-learning) [Inorganic Analysis]](https://image.mono.ipros.com/public/product/image/319/2000680334/IPROS61342378338742479902.png?w=280&h=280)
![Beginner's Online Course (e-learning) [Surface Analysis]](https://image.mono.ipros.com/public/product/image/2e7/2000825127/IPROS48976313755521480955.jpeg?w=280&h=280)
![Focused Ion Beam Processing Observation Device [Examples of Processing Available]](https://image.mono.ipros.com/public/product/image/09c/2000214591/IPROS16322970885782301496.jpeg?w=280&h=280)
