Vibrational and crystal structure analysis of a phenylenedioxydiacetic acid derivative

No Thumbnail Available
File version
Author(s)
Cunning, Benjamin V
Hope, Gregory A
Healy, Peter C
Brown, Christopher L
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
2011
Size
File type(s)
Location
License
Abstract

Computationally derived data has successfully assisted the characterisation of the Raman and infrared vibrational spectra of the phenylenedioxydiacetic acid (PDA) derivative 2,20-[(4-nitro-1,2-phenylene) bis(oxy)]diacetate (I) in the solid state. X-ray diffraction analysis of (I), which crystallised in the non-centrosymmetric achiral space group Pca21, revealed the computationally predicted minimum energy geometry differed to that observed in the solid state molecule due to significant inter-molecular bonding, this was also confirmed computationally. Importantly, large deviations between the wavenumber of predicted and experimental vibrational modes only occurred with functional groups that engaged in inter-molecular bonding. From a comparison of the energies of the calculated and X-ray structural data the crystal packing forces in the solid-state was estimated at 240 kJ/mol.

Journal Title

Journal of Molecular Structure

Conference Title
Book Title
Edition
Volume

987

Issue
Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights Statement
Item Access Status
Note
Access the data
Related item(s)
Subject

Physical chemistry

Theoretical and computational chemistry

Inorganic chemistry

Persistent link to this record
Citation
Collections