Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals
The development of terahertz technology in the last few decades has made it possible to obtain a clear terahertz (THz) spectrum. THz vibrations clearly show the formation of weak bonds in crystals. The simultaneous progress in the code of first-principles calculations treating noncovalent interactio...
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| Format: | Article |
| Language: | English |
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MDPI AG
2014-03-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/4/2/74 |
| _version_ | 1798003676020736000 |
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| author | Masae Takahashi |
| author_facet | Masae Takahashi |
| author_sort | Masae Takahashi |
| collection | DOAJ |
| description | The development of terahertz technology in the last few decades has made it possible to obtain a clear terahertz (THz) spectrum. THz vibrations clearly show the formation of weak bonds in crystals. The simultaneous progress in the code of first-principles calculations treating noncovalent interactions has established the position of THz spectroscopy as a powerful tool for detecting the weak bonding in crystals. In this review, we are going to introduce, briefly, the contribution of weak bonds in the construction of molecular crystals first, and then, we will review THz spectroscopy as a powerful tool for detecting the formation of weak bonds and will show the significant contribution of advanced computational codes in treating noncovalent interactions. From the second section, following the Introduction, to the seventh section, before the conclusions, we describe: (1) the crystal packing forces, the hydrogen-bonded networks and their contribution to the construction of organic crystals; (2) the THz vibrations observed in hydrogen-bonded molecules; (3) the computational methods for analyzing the THz vibrations of hydrogen-bonded molecules; (4) the dispersion correction and anharmonicity incorporated into the first-principles calculations and their effect on the peak assignment of the THz spectrum (5) the temperature dependence; and (6) the polarization dependence of the THz spectrum. |
| first_indexed | 2024-04-11T12:11:33Z |
| format | Article |
| id | doaj.art-455da26d6063445c81cad370a0f3c480 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-11T12:11:33Z |
| publishDate | 2014-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-455da26d6063445c81cad370a0f3c4802022-12-22T04:24:36ZengMDPI AGCrystals2073-43522014-03-01427410310.3390/cryst4020074cryst4020074Terahertz Vibrations and Hydrogen-Bonded Networks in CrystalsMasae Takahashi0Graduate School of Agricultural Science, Tohoku University, Sendai 981-8555, JapanThe development of terahertz technology in the last few decades has made it possible to obtain a clear terahertz (THz) spectrum. THz vibrations clearly show the formation of weak bonds in crystals. The simultaneous progress in the code of first-principles calculations treating noncovalent interactions has established the position of THz spectroscopy as a powerful tool for detecting the weak bonding in crystals. In this review, we are going to introduce, briefly, the contribution of weak bonds in the construction of molecular crystals first, and then, we will review THz spectroscopy as a powerful tool for detecting the formation of weak bonds and will show the significant contribution of advanced computational codes in treating noncovalent interactions. From the second section, following the Introduction, to the seventh section, before the conclusions, we describe: (1) the crystal packing forces, the hydrogen-bonded networks and their contribution to the construction of organic crystals; (2) the THz vibrations observed in hydrogen-bonded molecules; (3) the computational methods for analyzing the THz vibrations of hydrogen-bonded molecules; (4) the dispersion correction and anharmonicity incorporated into the first-principles calculations and their effect on the peak assignment of the THz spectrum (5) the temperature dependence; and (6) the polarization dependence of the THz spectrum.http://www.mdpi.com/2073-4352/4/2/74terahertz spectroscopyfirst-principles calculationsweak hydrogen bonddispersion correction |
| spellingShingle | Masae Takahashi Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals Crystals terahertz spectroscopy first-principles calculations weak hydrogen bond dispersion correction |
| title | Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals |
| title_full | Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals |
| title_fullStr | Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals |
| title_full_unstemmed | Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals |
| title_short | Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals |
| title_sort | terahertz vibrations and hydrogen bonded networks in crystals |
| topic | terahertz spectroscopy first-principles calculations weak hydrogen bond dispersion correction |
| url | http://www.mdpi.com/2073-4352/4/2/74 |
| work_keys_str_mv | AT masaetakahashi terahertzvibrationsandhydrogenbondednetworksincrystals |