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Multiple Anharmonic Vibrational Probes of Sugar Structure and Dynamics
Cai, Kaicong; Wang, Jianping
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2009-02-12
DOI10.1021/jp8070025
Volume113Issue:6Pages:1681-1692
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS Keyword2-DIMENSIONAL INFRARED-SPECTROSCOPY ; AMIDE-I MODES ; INTRAMOLECULAR HYDROGEN-BOND ; DUAL-FREQUENCY 2D-IR ; 2D IR ; MOLECULAR-DYNAMICS ; N-METHYLACETAMIDE ; LIQUID WATER ; ECHO SPECTROSCOPY ; DIPOLE-MOMENT
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.
Language英语
WOS IDWOS:000263134500019
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141459
Collection中国科学院大连化学物理研究所
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.
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