First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound

Kim, Jong-Taek; Kwon, O‐Pil; Jazbinšek, Mojca; Park, Young Choon; Lee, Yoon Sup

doi:10.1021/acs.jpcc.5b02661

Cited by 14 publications

(10 citation statements)

References 57 publications

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“…The optimization of the cell parameters greatly affects this value, as well as the number of IR/Raman active vibrations below 100 cm −1 . A significant decrease in the cell volume (about 10%) as a result of optimization leads to a blue shift in the wave number of the lowest IR/Raman active vibration by~10 cm −1 , in accordance with References [75,76]. (Figure 3).…”

Section: Raman Spectrum In the Low-frequency Regionsupporting

confidence: 82%

Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate

et al. 2020

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Synthesis of multicomponent solid forms is an important method of modifying and fine-tuning the most critical physicochemical properties of drug compounds. The design of new multicomponent pharmaceutical materials requires reliable information about the supramolecular arrangement of molecules and detailed description of the intermolecular interactions in the crystal structure. It implies the use of a combination of different experimental and theoretical investigation methods. Organic salts present new challenges for those who develop theoretical approaches describing the structure, spectral properties, and lattice energy Elatt. These crystals consist of closed-shell organic ions interacting through relatively strong hydrogen bonds, which leads to Elatt > 200 kJ/mol. Some technical problems that a user of periodic (solid-state) density functional theory (DFT) programs encounters when calculating the properties of these crystals still remain unsolved, for example, the influence of cell parameter optimization on the Elatt value, wave numbers, relative intensity of Raman-active vibrations in the low-frequency region, etc. In this work, various properties of a new two-component carbendazim maleate crystal were experimentally investigated, and the applicability of different DFT functionals and empirical Grimme corrections to the description of the obtained structural and spectroscopic properties was tested. Based on this, practical recommendations were developed for further theoretical studies of multicomponent organic pharmaceutical crystals.

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Section: Raman Spectrum In the Low-frequency Regionsupporting

confidence: 82%

Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate

et al. 2020

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“…Other applications include salicylic acid, amino acid crystals (Figure ), and anthracene . A couple of recent studies have used similar techniques to explore potential organic nonlinear optical materials which could be used for terahertz generation or detection. , …”

Section: Crystal Property Predictionmentioning

confidence: 99%

“…501 A couple of recent studies have used similar techniques to explore potential organic nonlinear optical materials which could be used for terahertz generation or detection. 507,508 Most of the existing literature has used pairwise dispersion corrections. However, Reilly and Tkatchenko 82 invoked couplings between electronic fluctuations and lattice vibrations to explain the free energy stability difference between aspirin forms I and II.…”

Section: Vibrational Spectroscopymentioning

confidence: 99%

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

2016

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Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals, organic semiconductor materials, foods, and many other applications. Electronic structure methods have become an increasingly important tool for modeling molecular crystals and polymorphism. This article reviews electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo. It also discusses the use of these models for predicting a variety of crystal properties that are relevant to the study of polymorphism, including lattice energies, structures, crystal structure prediction, polymorphism, phase diagrams, vibrational spectroscopies, and nuclear magnetic resonance spectroscopy. Finally, tools for analyzing crystal structures and intermolecular interactions are briefly discussed.

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“…The solid-state molecular vibrations including phonon modes of organic crystals generally appear to be complicated by combining external vibrations (i.e., entire ET and entire ER) and IM related to a part of molecules. To identify the characteristics of the solid-state vibrations, the previous studies [43][44][45][46][47] employed methods of animating the phonon modes using a visualization tool such as Visual Molecular Dynamics (VMD) program. [48] These methods qualitatively provide useful information about the characteristic motions of vibrations with larger amplitudes in certain parts of molecules.…”

Section: Three Classes Of Solid-state Molecular Vibrationsmentioning

confidence: 99%

Solid‐State Molecular Motions in Organic THz Generators

Kim

Park

Seok

et al. 2020

Advanced Optical Materials

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Organic nonlinear optical salt crystals are widely used as efficient broadband THz generators. Although solid state molecular motions of organic crystals can greatly influence THz generation characteristics, their origin and effects on THz photonics are not clearly identified. In this work, the origin of solid‐state molecular motions of the state‐of‐the‐art nonlinear optical organic salt crystals and their effects on THz generation characteristics are theoretically investigated. A model crystal, HMQ‐TMS (2‐(4‐hydroxy‐3‐methoxystyryl)‐1‐methylquinolinium 2,4,6‐trimethylbenzenesulfonate) with large macroscopic optical nonlinearity, which is very attractive for intense broadband and narrowband THz wave generation, is chosen. The solid‐state molecular vibrations of HMQ‐TMS crystals can be classified in three frequency regions: phonon mode region, intramolecular motion region, and their mixing region. For the first time for ionic organic crystalline THz generators, the contributions of cationic chromophores and anionic matchmakers on each of vibrational modes are quantitatively separated. In addition, the influence of solid‐state molecular vibrations of HMQ‐TMS crystals on the generated THz spectra is investigated. These results provide an essential information for design of new organic nonlinear optical salt crystals for THz generators as well as detectors and for optimization of THz generation performance.

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First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound

Cited by 14 publications

References 57 publications

Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate

Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Solid‐State Molecular Motions in Organic THz Generators

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