Solvent effects on 2-methoxyethanol conformers: an ab initio DFT study using the SCI-PCModel

The four stable conformers of 2-methoxyethanol, CH3O-CH2-CH2-OH (tgg', ggg', ttg and ttt) are studied by ab initio calculations using the SCRF theory and the SCI-PCModel to assess solvent effects on the structure and vibrational spectra of this compound. Full geometry optimizations were ca...

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Bibliographic Details
Main Author: Gil, Francisco P. S. C. (author)
Other Authors: Teixeira-Dias, J. J. C. (author)
Format: article
Language:eng
Published: 1999
Subjects:
2-methoxyethanol
solvent effects
Self-Consistent Reaction Field (SCRF)
Self-Consistent Isodensity Polarizable Continuum Model (SCI-PCM)
Online Access:http://hdl.handle.net/10316/4546
Country:Portugal
Oai:oai:estudogeral.sib.uc.pt:10316/4546

Internet

http://hdl.handle.net/10316/4546

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