Multiple Anharmonic Vibrational Probes of Sugar Structure and Dynamics
Cai, Kaicong; Wang, Jianping
AbstractQuantum mechanical computations and molecular dynamics simulations are carried out for the simplest sugar glycolaldehyde to gain insight into the underlying force fields that determine the vibrational spectroscopic parameters relevant to structure and dynamics. The harmonic and anharmonic vibrational frequencies of the 3N - 6 modes and their diagonal and off-diagonal anharmonicities are evaluated using the hybrid B3LYP functional in comparison with other high-level theories. Very good performance of B3LYP/6-31+G** is found in predicting the anharmonic frequencies by statistical analysis and by comparison to gas-phase experiments. Full cubic and semidiagonal quartic anharmonic force constants, the origin of the anharmonicities, the isotope dependence of the anharmonicities, and the polarizable continuum solvent effect on the anharmonicities are examined, in particular, for the C=O, C-H, and O-H stretching modes. Site-dependent dynamical interactions between glycolaldehyde and water molecules in the hydration shells are examined by molecular dynamics simulations employing a set of molecular mechanical force fields developed on the basis of quantum mechanical computations. The statistical distributions and correlations of the fundamental transition frequencies and transition dipoles are obtained through instantaneous normal-mode analysis. The simultaneous assessment of multiple parameters of multiple vibrational probes shall prove useful in understanding the characteristics of sugar structure and dynamics expressed in two-dimensional infrared correlation spectra.
Indexed BySCI
WOS IDWOS:000263134500019
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorWang, Jianping
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Cai, Kaicong,Wang, Jianping. Multiple Anharmonic Vibrational Probes of Sugar Structure and Dynamics[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2009,113(6):1681-1692.
APA Cai, Kaicong,&Wang, Jianping.(2009).Multiple Anharmonic Vibrational Probes of Sugar Structure and Dynamics.JOURNAL OF PHYSICAL CHEMISTRY B,113(6),1681-1692.
MLA Cai, Kaicong,et al."Multiple Anharmonic Vibrational Probes of Sugar Structure and Dynamics".JOURNAL OF PHYSICAL CHEMISTRY B 113.6(2009):1681-1692.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Cai, Kaicong]'s Articles
[Wang, Jianping]'s Articles
Baidu academic
Similar articles in Baidu academic
[Cai, Kaicong]'s Articles
[Wang, Jianping]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Cai, Kaicong]'s Articles
[Wang, Jianping]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.