img
Theoretical investigations of trifluoro 3 p and o nitrotoluene by means of density functional theory        
Yazarlar
Gürcan Yıldırım
Abant İzzet Baysal Üniversitesi, Türkiye
Sevim Demirözü Şenol
Abant İzzet Baysal Üniversitesi, Türkiye
Musa Doğruer
Abant İzzet Baysal Üniversitesi, Türkiye
Prof. Dr. Özgür ÖZTÜRK
Kastamonu Üniversitesi, Türkiye
Abdulkadir Şenol
Abant İzzet Baysal Üniversitesi, Türkiye
Prof. Dr. Ahmet Tolga TAŞÇI
Kastamonu Üniversitesi, Türkiye
Cabir Terzioğlu
Abant İzzet Baysal Üniversitesi, Türkiye
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 calculation level chosen is powerful approach for understanding the identification of all the molecules studied. In addition, not only were frontier molecular orbitals (HOMO and LUMO), molecular electrostatic potential (MEP) and electrostatic potential (ESP) simulated but also the dipole moment, softness, electronegativity, chemical hardness, electrophilicity index, transition state and energy band gap values were predicted. According to the investigations, all compounds were found to be useful to bond metallically and interact intermolecularly; however, the thermodynamic properties confirm that the α,α,α-trifluoro-p- nitrotoluene was more reactive and more polar than the others. © 2011 Elsevier B.V. All rights reserved.
Anahtar Kelimeler
α,α,α-Trifluoro-3, -p and o-nitrotoluene | B3LYP | ESP | MEP
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Dergi ISSN 1386-1425
Dergi Tarandığı Indeksler SCI
Makale Dili İngilizce
Basım Tarihi 01-2012
Cilt No 85
Sayı 1
Sayfalar 271 / 282
Doi Numarası 10.1016/j.saa.2011.10.004
Makale Linki http://linkinghub.elsevier.com/retrieve/pii/S1386142511008936