Proceedings - Interdisciplinary Center for Nanotoxicity

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38 Conference on Current Trends in Computational Chemistry 2009 Computational Study of Nitroperoxoic acid OO‐(1‐hydroxyethenyl) Dalephine Davis, Ming‐Ju Huang*, and John D. Watts* Jackson State University, Department of Chemistry & Biochemistry 1400 JR Lynch Street, Jackson MS 39217 Nitroperoxoic acid OO‐(1‐hydroxyethenyl) is an isomer of peroxyacetyl nitrate (PAN). Molecular geometries, electronic energies, free‐energies, enthalpies, entropies, frequencies, and dipole moments of nitroperoxoic acid OO‐(1‐hydroxyethenyl) were obtained at the 6‐31G* and 6‐311++G** levels. Calculations were performed using DFT (B3LYP) and MP2 methods. To find the lowest possible energy structure, relaxed potential energy surface scans were performed. At the B3LYP/6‐311++G** level, the lowest energy structure was obtained as having an electronic energy of ‐508.7806498 hartrees. A comparison of other related compounds is also included. This work was supported by NSF‐EPSCOR grant NSF 300423 ‐190200 ‐ 21000.
Conference on Current Trends in Computational Chemistry 2009 Stable conformations of indole derivatives: IR spectrum investigation and DFT studies of exo‐6‐ acetylamino‐(5’‐metoxyindolo[2,3‐b]) bicyclo[3.2.1]oct‐2‐en I.B.Davydova, O.N.Zefirova, V.M.Senyavin, G.M.Kuramshina Faculty of Chemistry, Moscow State University (M.V.Lomonosov) Moscow, 119991, Russia Melatonin (N‐acetyl‐5‐methoxytryptamine) is an important hormone with neuroprotective, immune regulatory and antioxidant properties possessing chronobiologic activity. The rather strict conformation of melatonin molecule is widely used for the design of its physiologically active analogues with receptors subtype selectivity. 5‐metoxyindoles fused with bicyclo fragments perform a new class of compounds, conformationally restricted melatonin analogues [1]. These compounds have very important physico‐chemical properties due to the fixed orientation of amino‐group and possibility of interaction with hydrophobic receptors. The goal of this work is both experimental and theoretical investigation of vibrational spectrum of 6‐acetylamino‐(5’‐metoxyindolo[2,3‐b]) bicyclo[3.2.1]oct‐2‐en (I), one of conformationally restricted melatonin analogues. While the central part of this molecule possesses the rigid structure, two substituents ‐ metoxy and acetylamine groups ‐ can have different orientations relatively the central part of I and lead to the existence of a few molecular conformers. The IR spectrum of I was investigated and the spectrum interpretation and tentative assignment of the normal vibrations were proposed on a base of quantum mechanical calculations within the density functional theory. Figure 1. Observed IR spectrum of the titled compound I. The compound was obtained from the Laboratory of Biologically Active Compounds of the Faculty of Chemistry (Department of Organic Chemistry) of Moscow State University, where was synthesized earlier [2]. The infrared spectrum of I in the KBr discs was investigated with 1 см ‐1 resolution in the 400‐4000 см ‐1 region using the FT‐infrared absorption spectrometer Tensor‐27 (Bruker, Germany) and is performed in Fig.1. Ab initio and DFT calculations were performed with the program GAUSSIAN 03 (Revision C.02) package [3]. The fully optimized geometries for possible conformers of I were calculated with the 6‐31G* basis set at the HF and B3LYP levels of theory with 6‐31G*, 6‐31+G* and 6‐ 39
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Proceedings - Interdisciplinary Center for Nanotoxicity

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