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	VALENCE-BOND STUDIES OF N2O4
	Mo, Y. R. ; Wu, W. ; Zhang, Q. N. ; Zhang QE(张乾二)
	1994-12-10
关键词	DINITROGEN TETROXIDE N2O4 CONFORMATIONAL PREFERENCES ROTATION BARRIER ABINITIO DIFFRACTION BENZENE ORIGIN
英文摘要	A non-empirical valence bond method is used to investigate the conformation of N2O4 Calculations of the planar conformer shows that the pi resonance energy between the two NO fragments is only 3.60 kJ mol(-1), so that the planarity cannot result primarily from the presence of N-N pi bonding in accordance with previous results. We also present a technique for studying the origin of the rotation barrier for N2O4 Our results indicate that the variations of the one-electron orbital energies of the N2P(pi) and O2P(pi) atomic orbitals as well as their electron populations are responsible for the stability of the planar conformer compared with the skew conformer.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/61856]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Mo, Y. R.,Wu, W.,Zhang, Q. N.,et al. VALENCE-BOND STUDIES OF N2O4[J],1994.
APA	Mo, Y. R.,Wu, W.,Zhang, Q. N.,&张乾二.(1994).VALENCE-BOND STUDIES OF N2O4..
MLA	Mo, Y. R.,et al."VALENCE-BOND STUDIES OF N2O4".(1994).

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