FTIR spectroscopic and quantum-chemical studies on some tribromoindenes and their isomers |
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Authors: | O Unsalan A Tutar C Sancak Ünlü R Erenler |
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Institution: | 1.Science Faculty, Department of Physics,Istanbul University,?stanbul,Turkey;2.Department of Chemistry, Faculty of Arts and Science,Sakarya University,Sakarya,Turkey;3.Department of Chemistry, Faculty of Art and Science,Gaziosmanpasa University,Tokat,Turkey |
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Abstract: | Combined experimental and computational studies on molecular structure of newly synthesised transtirans 1,2,3-tribromo-1,2,3-trihydro-1H-benzf]indene (TTTBI) were reported. Also, only computational studies were done for cis-trans-1,2,3-tribromo-1,2,3-trihydro-1H-benzf]indene (CTTBI) and cis-cis-1,2,3-tribromo-1,2,3-trihydro-1H-benzf]indene (CCTBI) in order to understand the vibrational spectra and molecular parameters of them. The geometry optimization
and vibrational wave numbers of the title molecules 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 benzf]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. |
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