Spectroscopic and Computational Insight into Weak Noncovalent Interactions in Crystalline Pyrimidine

Author

Ashley M. Wright
Lynn V. Joe
Austin A. Howard
Gregory S. Tschumper, Missouri University of Science and TechnologyFollow
Nathan I. Hammer

Abstract

Effects of weak C-H⋯N interactions on the vibrational spectrum of crystalline pyrimidine are studied using Raman spectroscopy and electronic structure computations. When pyrimidine transitions from the liquid to solid state, peaks in the Raman spectrum exhibit non-uniform shifts. Calculations performed on a cluster of nine pyrimidine molecules (one pyrimidine molecule embedded in a field of its eight nearest neighbors in the crystalline geometry) predict that modes involving the movement of hydrogen atoms are associated with the observed shifts. Assignments of fundamentals and combination bands in both the liquid and solid states are also revised in the complicated C-H stretching region. © 2010 Elsevier B.V. All rights reserved.

Recommended Citation

A. M. Wright et al., "Spectroscopic and Computational Insight into Weak Noncovalent Interactions in Crystalline Pyrimidine," Chemical Physics Letters, vol. 501, no. 4 thru 6, pp. 319 - 323, Elsevier, Jan 2011.

The definitive version is available at https://doi.org/10.1016/j.cplett.2010.11.046

Department(s)

Chemistry

Comments

National Science Foundation, Grant 0957317

International Standard Serial Number (ISSN)

0009-2614

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2024 Elsevier, All rights reserved.

Publication Date

07 Jan 2011