FTIR spectroscopic and quantum-chemical studies on some tribromoindenes and their isomers 1
Yazarlar (4)
O. Unsalan Istanbul Üniversitesi, Türkiye
A. Tutar Sakarya Üniversitesi, Türkiye
C. Sancak Ünlü Sakarya Üniversitesi, Türkiye
Prof. Dr. Ramazan ERENLER Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | Tam Metin Olarak Yayınlanan Tebliğ (Uluslararası Kongre/Sempozyum) | ||
| Bildiri Niteliği | |||
| DOI Numarası | 10.1134/S0030400X1113025X | ||
| Kongre Adı | Optics and Spectroscopy English Translation of Optika I Spektroskopiya | ||
| Kongre Tarihi | / | ||
| Basıldığı Ülke | Basıldığı Şehir | ||
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| Özet |
| Combined experimental and computational studies on molecular structure of newly synthesised transtirans 1,2,3-tribromo-1,2,3-trihydro- 1H - benz[f]indene (TTTBI) were reported. Also, only computa- tional studies were done for cis-trans-1,2,3-tribromo-1,2,3-trihydro- 1H -benz[f]indene (CTTBI) and cis-cis- 1,2,3-tribromo-1,2,3-trihydro- 1H -benz[f]indene (CCTBI) in order to understand the vibrational spectra and molecular parameters of them. The geometry optimization and vibrational wave numbers of the title mol- ecules were carried out with the Gaussian98 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d) basis set. All calculations were done for the title compounds in their ground states. Especially for CTTBI and CCTBI, which could not be synthesized yet, these kind of pre-calculations take an important role for their synthesis process. Also crystal structural parameters of TTTBI by single-crystal X-ray diffraction method was used as input for computational study of it. Observed and calculated vibrational wave numbers were compared. Because the use of benz[f]indene as a cyclopentadienyl ligand attracted much attention because an annulated benzo ring might increase both the stereocontrol and productivity of catalytic system, TTTBI and other computationally studied and modeled two molecules may play an important role of other types of compounds as a starting structures. © Pleiades Publishing, Ltd., 2011. |
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BM Sürdürülebilir Kalkınma Amaçları
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| Scopus | 3 |