Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye
In the present paper, the results of a systematic theoretical study of the molecular structure of 4-(1-pyridinium-1-yl)phenolate betaine are reported. The ground-state molecular structure and the barrier to internal rotation of the betaine dye molecule were calculated ab inito (with Hartree–Fock theory and the second-order of Möller–Plesset method) and with density functional theory (DFT). In order to estimate the complete basis set limit, the calculations of barriers to internal rotations were performed using correlation–consistent basis sets with a maximal cardinal number of four. It was determined that electron correlation is crucial in order to obtain reliable geometries and rotational barriers of the molecule investigated. For the sake of comparison, the results of calculations using the AM1 Hamiltonian are also presented.
KeywordsBetaine dye Correlation energy Torsional barrier Geometrical parameters
This work was sponsored by the Polish Committee for Science Research (grant no T09A 350297), NSF EPSCOR grant no. 99-01-0072-08, CREST grant no. HRD-01-25484 and the AHPCRC under the agreement number DAAH04-95-2-00003, contract number DAAH04-95-C-0008, the contents of which do not necessarily reflect the position or policy of the government, and no official endorsement should be inferred. Calculations were carried out using resources at the Wroclaw (WCSS) and Mississippi Center for Supercomputing Research (MCSR). The authors would like to thank the Wroclaw University of Technology for support.
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