@article{article_418343, title={Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study}, journal={Sakarya University Journal of Science}, volume={23}, pages={322–332}, year={2019}, DOI={10.16984/saufenbilder.418343}, url={https://izlik.org/JA64PA43UN}, author={Erdoğan, Taner and Oğuz Erdoğan, Fatma}, keywords={imidazole,phenacyl bromide,computational chemistry,azoles,DFT}, abstract={<p class="Abstract"> <span lang="tr" xml:lang="tr">In
this study, it was intended to investigate the reactions between imidazole and
2-bromo-1-arylethanones such as 2-bromoacetophenone,
2-bromo-1-(4-chlorophenyl)ethan-1-one,
2-bromo-1-(2,4-dichlorophenyl)ethan-1-one and 2-bromo-1-(furan-2-yl)ethan-1-one,
computationally. In the study, some Density Functional Theory (DFT)
calculations have been performed on the chemical species involved in the
investigated chemical reactions. DFT calculations have been performed at DFT
B3LYP (Becke, three-parameter, Lee-Yang-Parr) level of theory using 6-31G(d),
6-31G(d,p), 6-311G(d,p) and 6-311+G(2d,p) basis sets. Single Point Energy (SPE)
calculations, geometry optimizations, vibrational analysis, Frontier Molecular
Orbital (FMO) calculations, global reactivity descriptor determinations,
Molecular Electrostatic Potential (MEP) map calculations and estimation of the
nuclear magnetic shielding tensors have been carried out at the same levels of
theory. In <sup>1 </sup>H-NMR calculations, CSGT (Continuous Set of Gauge
Transformations) and GIAO (Gauge-Independent Atomic Orbital) models were used
and experimental data have been compared with the computationally obtained
data. </span> </p> <p> </p>}, number={3}