A theoretical study has been made of the structure and IR spectrum of methyl-β-D-glucopyranoside with allowance for
the influence of a hydrogen bond on them. Structural dynamic models of a free methyl-β-D-glucopyranoside molecule
and its simplest complexes with the hydrogen bond, which represent variously structured dimmers, have been
constructed by a density-functional method using a B3LYP functional in a 6-31G (d) basis. Energies have been
minimized; structures, electrooptical parameters, force constants, and frequencies of normal modes in a harmonic
approximation and their intensities in IR spectra have been calculated; hydrogen-bond energy has been evaluated. From
the calculation results, the IR spectrum of a methyl-β-D-glucopyranoside sample has been interpreted and the
conclusions on its structure and spectrum formation, and also on the capabilities of the employed method of density-functional
theory have been drawn.
Access to the requested content is limited to institutions that have purchased or subscribe to SPIE eBooks.
You are receiving this notice because your organization may not have SPIE eBooks access.*
*Shibboleth/Open Athens users─please
sign in
to access your institution's subscriptions.
To obtain this item, you may purchase the complete book in print or electronic format on
SPIE.org.
INSTITUTIONAL Select your institution to access the SPIE Digital Library.
PERSONAL Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.