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Crystals 2014, 4(2), 74-103; doi:10.3390/cryst4020074

Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals

Graduate School of Agricultural Science, Tohoku University, Sendai 981-8555, Japan
Received: 14 January 2014 / Revised: 3 March 2014 / Accepted: 4 March 2014 / Published: 31 March 2014
(This article belongs to the Special Issue Crystal Engineering Involving Weak Bonds)
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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. View Full-Text
Keywords: terahertz spectroscopy; first-principles calculations; weak hydrogen bond; dispersion correction terahertz spectroscopy; first-principles calculations; weak hydrogen bond; dispersion correction

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Takahashi, M. Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals. Crystals 2014, 4, 74-103.

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