Theoretical investigations of trifluoro 3 p and o nitrotoluene by means of density functional theory
Yazarlar (7)
G. Yildirim
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
S. D. Senol
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
M. Dogruer
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
Prof. Dr. Özgür ÖZTÜRK Kastamonu Üniversitesi, Türkiye
A. Senol
Kastamonu Üniversitesi, Türkiye
Kastamonu Üniversitesi, Türkiye
Prof. Dr. Ahmet Tolga TAŞÇI Kastamonu Üniversitesi, Türkiye
C. Terzioglu
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
Bolu Abant İzzet Baysal Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy | ||
| Dergi ISSN | 1386-1425 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2012 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-01-2012 |
| Cilt / Sayı / Sayfa | 85 / 1 / 271–282 | DOI | 10.1016/j.saa.2011.10.004 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S1386142511008936 | ||
| Özet |
| This study reports the optimized molecular structures, vibrational frequencies including Infrared intensities and Raman activities, corresponding vibrational assignments, 1H and 13C NMR chemical shifts, the magnitudes of the JCH and JCC coupling constants, Ultraviolet–visible (UV–vis) spectra, thermodynamic properties and atomic charges of the title compounds, α,α,α-trifluoro-3, -p and o-nitrotoluene, in the ground state by means of the density functional theory (DFT) with the standard B3LYP/6-311++G(d,p) method and basis set combination for the first time. Theoretical vibrational spectra were interpreted by normal coordinate analysis based on scaled density functional force field. The results show that the vibrational frequencies and chemical shifts calculated were obtained to be in good agreement with the experimental data. Based on the comparison between experimental results and theoretical data, the … |
| Anahtar Kelimeler |
| α,α,α-Trifluoro-3, -p and o-nitrotoluene | B3LYP | ESP | MEP |
Science Direct
Theoretical investigations of trifluoro 3 p and o nitrotoluene by means of density functional theory
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 8 |
| Google Scholar | 11 |