TY  - JOUR
A1  - Balci, Kubilay
A1  - Yapar, G.
A1  - Akkaya, Y.
A1  - Akyuz, S.
A1  - Koch, Andreas
A1  - Kleinpeter, Erich
T1  - A conformational analysis and vibrational spectroscopic investigation on 1,2-bis(o-carboxyphenoxy) ethane molecule
T2  - Vibrational spectroscopy : an international journal devoted to applications of infrared and raman spectroscopy
N2  - The minima on the potential energy surface of 1,2-bis(o-carboxyphenoxy)ethane (CPE) molecule in its electronic ground state were searched by a molecular dynamics simulation performed with MM2 force field. For each of the found minimum-energy conformers, the corresponding equilibrium geometry, charge distribution, HOMO-LUMO energy gap, force field, vibrational normal modes and associated IR and Raman spectral data were determined by means of the density functional theory (DFT) based electronic structure calculations carried out by using B3LYP method and various Pople-style basis sets. The obtained theoretical data confirmed the significant effects of the intra- and inter-molecular hydrogen bonding interactions on the conformational structure, force field, and group vibrations of the molecule. The same data have also revealed that two of the determined stable conformers, both of which exhibit pseudo-crown structure, are considerably more favorable in energy to the others and accordingly provide the major contribution to the experimental spectra of CPE. In the light of the improved vibrational spectral data obtained within the "SQM FF" methodology and "Dual Scale Factors" approach for the monomer and dimer forms of these two conformers, a reliable assignment of the fundamental bands observed in the experimental room-temperature IR and Raman spectra of the molecule was given, and the sensitivities of its group vibrations to conformation, substitution and dimerization were discussed.
KW  - Glycol podands
KW  - Salicylic acid
KW  - IR and Raman spectra
KW  - SQM FF
KW  - Dual Scale Factors
Y1  - 2012
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/36358
SN  - 0924-2031
VL  - 58
IS  - 1-2
SP  - 27
EP  - 43
PB  - Elsevier
CY  - Amsterdam
ER  -