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Harmonic and anharmonic studies on THz spectra of two vanillin polymorphs.
Li, Yin; Xu, Li; Ouyang, Jinbo; Lei, Jiangtao; Hu, Jun; Xing, Xiaohong; Chen, Peng; Li, Jiaqing; Zhong, Changqing; Yang, Bo; Li, Heng.
Afiliación
  • Li Y; School of Physics and Materials Science, Nanchang University, Xuefu Avenue 999, Nanchang City 330031, China. Electronic address: liyin@ncu.edu.cn.
  • Xu L; School of Chemistry, Biology and Materials Science, East China University of Technology, Guanglan Avenue 418, Nanchang City 330013, China.
  • Ouyang J; School of Chemistry, Biology and Materials Science, East China University of Technology, Guanglan Avenue 418, Nanchang City 330013, China. Electronic address: oyjb1001@163.com.
  • Lei J; Institute of Space Science and Technology, Nanchang University, Xuefu Avenue 999, Nanchang City 330031, China.
  • Hu J; School of Mechatronics & Vehicle Engineering, East China Jiaotong University, Nanchang, Jiangxi 330013, China.
  • Xing X; School of Chemistry, Biology and Materials Science, East China University of Technology, Guanglan Avenue 418, Nanchang City 330013, China.
  • Chen P; School of Chemistry, Biology and Materials Science, East China University of Technology, Guanglan Avenue 418, Nanchang City 330013, China.
  • Li J; School of Physics and Materials Science, Nanchang University, Xuefu Avenue 999, Nanchang City 330031, China.
  • Zhong C; School of Physics and Materials Science, Nanchang University, Xuefu Avenue 999, Nanchang City 330031, China.
  • Yang B; School of Physics and Materials Science, Nanchang University, Xuefu Avenue 999, Nanchang City 330031, China.
  • Li H; Fujian Provincial Key Laboratory of Semiconductors and Applications, Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Department of Physics, Xiamen University, Xiamen 361005, China; Jiujiang Research Institute, Xiamen University, Jiujiang 332000, China.
Spectrochim Acta A Mol Biomol Spectrosc ; 309: 123869, 2024 Mar 15.
Article en En | MEDLINE | ID: mdl-38198992
ABSTRACT
Polymorphism commonly exists in organic molecular crystals. The fingerprint features in low-frequency vibrational range are important information reflecting different intermolecular interactions of polymorphs. Interpreting these features is very helpful to understand vibrational property of polymorphs and reveal the thermodynamic stability. In this work, the low-frequency vibrations of form I and II of vanillin are investigated using terahertz time-domain spectroscopy. Static DFT calculation and ab initio molecular dynamics (AIMD) are employed to interpret their low-frequency vibrations of both forms in harmonic and anharmonic ways, respectively. Their low-frequency vibration characteristics in harmonic calculations are discussed, and anharmonic mode couplings between OH bond stretch and the stretching and bending motion of hydrogen bonds are uncovered. Moreover, the thermodynamic energies including electronic potential energy and vibrational/kinetic energy arising from nuclear motions are calculated. The result reveals that the stability order of the two forms is mainly dependent on their electric potential energy difference.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido