CONFORMATIONAL, VIBRATIONAL AND ELECTRONIC PROPERTIES OF C5H3XOS (X = H, F, Cl OR Br): HALOGEN AND SOLVENT EFFECTS

Senyel, Mustafa

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https://hdl.handle.net/2142/79317 Copy

Description

Title

CONFORMATIONAL, VIBRATIONAL AND ELECTRONIC PROPERTIES OF C5H3XOS (X = H, F, Cl OR Br): HALOGEN AND SOLVENT EFFECTS

Author(s)

Senyel, Mustafa

Contributor(s)

• Parlak, Cemal
• Esma, Gunes

Issue Date

26-Jun-15

Keyword(s)

Comparing theory and experiment

Abstract

The effects of halogen and solvent on the conformer, vibrational and electronic properties of thiophene-2-carbaldehyde (C5H4OS) and thiophene-2-carbonyl-halogens [C5H3XOS; X = F, Cl or Br] were investigated employing the DFT and TD-DFT methods. The B3LYP functional was used with the 6-31++G(d,p) basis set. Computations were focused on the two conformational isomers of the compounds in the gas phase and both in a non-polar solvent and in a polar solvent. The present work explores the effects of both the halogen and the medium on the conformational preference, geometrical parameter, dipole moment, vibrational spectra, UV spectrum and HOMO-LUMO orbital. The findings of this work can be useful to those systems involving changes in the conformations analogous to the compounds studied.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79317

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