Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis
- 作者: Serdaroğlu G.1, Uludağ N.2
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隶属关系:
- Department of Math. Sci. Education
- Department of Chemistry
- 期: 卷 60, 编号 8 (2019)
- 页面: 1267-1284
- 栏目: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/162168
- DOI: https://doi.org/10.1134/S0022476619080079
- ID: 162168
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The FT-IR, 1H and 13C NMR spectroscopic characterization of the title molecule is assessed by quantum chemical simulations in detail and compared with the observed values. First, the possible structures of the substituted carbazole compound are determined by the PES scan in the gas phase at the B3LYP/6-31G(d,p) level. Then, all conformers of the title compound are re-optimized with 6-31G(d,p) and 6-311++G(d,p) basis sets at the B3LYP level in both gas phase and water, and used for the further simulations, including NBO, NLO, FMO, and MEP analyses. The polarized continuum model is used to conduct all calculations simulated in water. This work reveals that the biggest contribution to a decrease in the molecular stabilization energy comes from n → π* and π → π* interactions for all conformers. In addition, the NLO properties imply that this compound can be a suitable candidate for the use in optoelectronic devices.
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作者简介
G. Serdaroğlu
Department of Math. Sci. Education
编辑信件的主要联系方式.
Email: goncagul.serdaroglu@gmail.com
土耳其, Sivas
N. Uludağ
Department of Chemistry
编辑信件的主要联系方式.
Email: nuludag@nku.edu.tr
土耳其, Tekirdag
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