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Title: On the structure and properties of erythritol in its ground state and first excited state: A comparative theoretical study
Authors: De, D
Dalai, S
De, B R
Issue Date: Oct-2006
Publisher: NISCAIR-CSIR, India
Abstract: Quantum mechanical gas phase study of the structure and properties of erythritol in its ground state and first excited triplet state have been carried out at the ab initio, AM1 and the hybrid B3LYP DFT level with complete geometry optimization and varying basis sets (3-21G, 6-31G, 6-31G* using GAMESS, MOPAC 6.00 and GAUSSIAN 03W) to have a first hand information of the molecule. The calculated geometry is not i-symmetry which is in complete disagreement with the observed results, which demands condensed phase calculations. All the methods predict the carbon skeleton to be planar in the lowest excited triplet state. The calculated charge density on O-atoms supports the reported experimental findings. The studies show that neutral erythritol can coordinate with various transition metal ions both in ground state and in excited triplet state, which is in excellent agreement with the experimental findings. The B 3LYP-DFT using 3-21G basis set has been found to be the best in respect of reliability, computation time and agreement with some of the experimental findings.
Page(s): 2186-2192
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections: IJC-A Vol.45A(10) [October 2006]

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