Molecular structure vibrational spectroscopic studies and NBO analysis of the 3 5 dichlorophenylboronic acid molecule by the density functional method
Yazarlar (5)
S. Ayyappan
Government College Of Technology, Coimbatore, Hindistan
Government College Of Technology, Coimbatore, Hindistan
N. Sundaraganesan
Annamalai University, Hindistan
Annamalai University, Hindistan
M. Kurt
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
T. R. Sertbakan
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa ÖZDURAN Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Raman Spectroscopy (Q4) | ||
| Dergi ISSN | 0377-0486 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2010 |
| Cilt / Sayı / Sayfa | 41 / 10 / 1379–1387 | DOI | 10.1002/jrs.2576 |
| Makale Linki | http://doi.wiley.com/10.1002/jrs.2576 | ||
| Özet |
| In this study, the Fourier‐transform infrared (FT‐IR) and FT‐Raman spectra of 3,5‐dichlorophenylboronicacid (3,5‐dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5‐dichlorophenylboronic was made by using density functional harmonic calculations. There are three conformers for this molecule. The computational results diagnose the most stable conformer of 3,5‐dcpba as the ct form. The geometrical parameters and energies have been obtained for all three conformers from DFT (B3LYP) with 6‐311+ + G(d,p) basis set calculations. The vibrations of stable and unstable conformers of 3,5‐dcpba are researched by using quantum chemical calculations. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated with the scaled quantum mechanics (SQM) method. The stability of the molecule arising from … |
| Anahtar Kelimeler |
| B3LYP | DFT | Dichlorophenylboronic acid | IR and Raman spectra | NBO analysis |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 29 |
| Scopus | 28 |
| Web of Science | 28 |