Infrared and Raman spectrum molecular structure and theoretical calculation of 3 4 dichlorophenylboronic acid
Yazarlar (4)
Prof. Dr. Mustafa KURT Kırşehir Ahi Evran Üniversitesi, Türkiye
T. Raci Sertbakan
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa ÖZDURAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Mehmet Karabacak
Afyon Kocatepe Üniversitesi, Türkiye
Afyon Kocatepe Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | Journal of Molecular Structure | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2009 |
| Cilt / Sayı / Sayfa | 921 / 1 / 178–187 | DOI | 10.1016/j.molstruc.2008.12.048 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286008008661 | ||
| Özet |
| In this work, the experimental and theoretical study on the structures and vibrations of 3,4-dichlorophenylboronic acid (3,4-dcpba, C6H3B(OH)2Cl2) are presented. The Fourier Transform Infrared spectra (4000–400cm−1) and the Fourier Transform Raman spectra (3500–5cm−1) of the title molecule in the solid phase have been recorded. There are four conformers for this molecule. The computational results diagnose the most stable conformer of 3,4-dcpba as the ct form. The geometrical parameters and energies have been obtained for all four conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The vibrations of stable and unstable conformers of 3,4-dcpba are researched with the aid of quantum chemical calculations. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method … |
| Anahtar Kelimeler |
| IR and Raman spectra | DFT | Dichlorophenylboronicacid | Vibrational frequencies | Molecular structure |
Science Direct
Infrared and Raman spectrum molecular structure and theoretical calculation of 3 4 dichlorophenylboronic acid
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 46 |
| SCOPUS | 46 |
| Google Scholar | 55 |
| ResearchGate | 48 |