Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/147925

Title

Solvent effects on blue shifted improper hydrogen bond of C-H cdots, three dots, centered O in deoxycytidine isomers

Author(s)

Selvam, Lalitha;  Chen, Fangfang;  Wang, Feng

Abstract

Vibrational spectra of 2′-deoxycytidine (2′-dC) and 3′-deoxycytidine (3′-dC) are simulated with a number of polar and non-polar solvents. Significant spectral changes of the isomers indicate the unique hydrogen bond networks and their interactions with solvents. Vibrations such as C(4′)-H stretch undergo improper blue shift of 103 cm-1 (vacuum), when associated with the C-H⋯O hydrogen bond network. Solvents red shift the IR spectra with respect to vacuum and reduce the improper blue shift, but do not change the nature of the shift (red or blue). Polarity of the solvents affects the spectral shift in a non-linear manner but the spectral shift becomes saturated in strong polar solvents.

Publication type

Journal article

Research centre

Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation

Source

Chemical Physics Letters, Vol. 500, no. 4-6 (Nov 2010), pp. 327-333

Publication year

2010

FOR Code(s)

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics;  0306 Physical Chemistry (Incl. Structural);  1007 Nanotechnology

Keyword(s)

Blue shift;  Deoxycytidine isomers;  Hydrogen bonds;  Solvent effects

Publisher

Elsevier

ISSN

0009-2614

Publisher URL

http://dx.doi.org/10.1016/j.cplett.2010.10.033

Copyright

Copyright © 2010 Elsevier B.V. All rights reserved.

Peer reviewed