Assignment of the Lowest-Lying THz Absorption Signatures in Biotin and Lactose Monohydrate by Solid-State Density Functional Theory
Document Type
Article
Publication Date
6-8-2007
Identifier/URL
40318490 (Pure); 34248669575 (QABO)
Abstract
The narrow terahertz (THz) features in crystalline biotin and lactose monohydrate observed in recent experimental studies are considered by solid-state density functional theory (DFT) calculations. The lowest-frequency THz features in both solid-state biotin and lactose monohydrate are assigned to external hindered rotational modes and not to the lowest-frequency internal modes predicted from isolated-molecule calculations. The motions of the molecules associated with these narrow THz features and the interactions between molecules in the hydrogen-bonded networks of these molecular crystals are discussed, and comparisons are made to similar studies on molecular crystals not exhibiting strong intermolecular interactions.
Repository Citation
Singh, R. S.,
Culjat, M. O.,
Cho, J. C.,
Neurgaonkar, R. R.,
Yoon, D. C.,
Grundfest, W. S.,
Brown, E. R.,
& White, S. N.
(2007). Assignment of the Lowest-Lying THz Absorption Signatures in Biotin and Lactose Monohydrate by Solid-State Density Functional Theory. Chemical Physics Letters, 440 (4-6), 203-209.
https://corescholar.libraries.wright.edu/physics/1279
DOI
10.1016/j.cplett.2007.04.032
