N2O4 complexes with electron donor molecules. An STO-3G study期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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N2O4 complexes with electron donor molecules. An STO-3G study

Authors:	Karol Miaskiewicz Zbigniew Kęcki

Institution:	(1) Laboratory of Molecular Interactions, Department of Chemistry, University of Warsaw, Pasteura 1, PL 02-093 Warsaw, Poland

Abstract:	The quantum chemical calculations for N₂O₄ complexes with some electron-donor molecules: CH₃NO₂, CH₃COOH, CH₃CN, C₆H₆ and with another molecule of N₂O₄ show that the donor molecule lies under the N₂O₄ plane and its electron-donor atom points to the center of N-N bond of N₂O₄ (or near this center). The electron charge is transferred from the donor to N₂O₄ molecule, mostly to the N-N bond of N₂O₄.

Keywords:	N₂O₄ in solvents N₂O₄ complexes ab initio calculations
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