Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study
Inthis study, it was intended to investigate the reactions between imidazole and2-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 Functi...
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Sakarya University
2019-06-01
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| Series: | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
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| Online Access: | https://dergipark.org.tr/tr/download/article-file/649402 |
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| author | Fatma Oğuz Erdoğan Taner Erdoğan |
| author_facet | Fatma Oğuz Erdoğan Taner Erdoğan |
| author_sort | Fatma Oğuz Erdoğan |
| collection | DOAJ |
| description | Inthis study, it was intended to investigate the reactions between imidazole and2-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 theinvestigated chemical reactions. DFT calculations have been performed at DFTB3LYP (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 MolecularOrbital (FMO) calculations, global reactivity descriptor determinations,Molecular Electrostatic Potential (MEP) map calculations and estimation of thenuclear magnetic shielding tensors have been carried out at the same levels oftheory. In 1H-NMR calculations, CSGT (Continuous Set of GaugeTransformations) and GIAO (Gauge-Independent Atomic Orbital) models were usedand experimental data have been compared with the computationally obtaineddata. |
| format | Article |
| id | doaj-art-53f8898d2ad74f6fba31a8eb581eea5d |
| institution | OA Journals |
| issn | 2147-835X |
| language | English |
| publishDate | 2019-06-01 |
| publisher | Sakarya University |
| record_format | Article |
| series | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
| spelling | doaj-art-53f8898d2ad74f6fba31a8eb581eea5d2025-08-20T01:57:44ZengSakarya UniversitySakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi2147-835X2019-06-0123332233210.16984/saufenbilder.41834328Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational StudyFatma Oğuz Erdoğan0Taner Erdoğan1Kocaeli University, Kocaeli Vocational School, Department of Chemistry and Chemical Processing Technologies, Kocaeli, TurkeyKocaeli University, Kocaeli Vocational School, Department of Chemistry and Chemical Processing Technologies, Kocaeli, TurkeyInthis study, it was intended to investigate the reactions between imidazole and2-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 theinvestigated chemical reactions. DFT calculations have been performed at DFTB3LYP (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 MolecularOrbital (FMO) calculations, global reactivity descriptor determinations,Molecular Electrostatic Potential (MEP) map calculations and estimation of thenuclear magnetic shielding tensors have been carried out at the same levels oftheory. In 1H-NMR calculations, CSGT (Continuous Set of GaugeTransformations) and GIAO (Gauge-Independent Atomic Orbital) models were usedand experimental data have been compared with the computationally obtaineddata.https://dergipark.org.tr/tr/download/article-file/649402imidazolephenacyl bromidecomputational chemistryazolesdft |
| spellingShingle | Fatma Oğuz Erdoğan Taner Erdoğan Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi imidazole phenacyl bromide computational chemistry azoles dft |
| title | Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study |
| title_full | Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study |
| title_fullStr | Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study |
| title_full_unstemmed | Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study |
| title_short | Nucleophilic Substitution Reaction of Imidazole with Various 2-Bromo-1-arylethanone Derivatives: A Computational Study |
| title_sort | nucleophilic substitution reaction of imidazole with various 2 bromo 1 arylethanone derivatives a computational study |
| topic | imidazole phenacyl bromide computational chemistry azoles dft |
| url | https://dergipark.org.tr/tr/download/article-file/649402 |
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