A density functional theory study on stability of carbonylmetallate   monoanions Mn(CO)(6)(-), HFe(CO)(4)(-) and Co(CO)(4)(-)

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	A density functional theory study on stability of carbonylmetallate monoanions Mn(CO)(6)(-), HFe(CO)(4)(-) and Co(CO)(4)(-)
	Chen, ZD ; Deng, YQ ; Ll, LM ; Xu, GX
刊名	theochem journal of molecular structure
	1997
关键词	density functional theory stability carbonylmetallate monoions molecular fragment NUMERICAL-INTEGRATION MOLECULAR-STRUCTURES ENERGY APPROXIMATION CHEMISTRY CRYSTAL
英文摘要	Calculations on optimized geometries, atomic net charges and interatomic Mulliken populations as well as relaxation energies for the carbonylmetallate monoanions Mn(CO)(5)(-), HFe(CO)(4)(-) and Co(CO)(4)(-) have been carried out by density functional theory at the local density approximation (LDA) level and at the LDA/NL level with further non-local corrections for exchange and correlation included self-consistently. On comparison with the corresponding hydrides, there were found to be shorter M-C distances and longer C-O separations in the carbonylmetallate anions. From Mulliken population analysis, it is shown that H+ dissociation from hydride molecules leads the electronic charges on the carbonylmetallate anions to delocalize further on the carbonyl groups, while the M-C bonding is strengthened and the C-O bonding is weakened The relaxation energies calculated are found to be -63.01, -82.00 and -53.54 kJ mol(-1) for Mn(CO)(5)(-), HFe(CO)(4)(-) and Co(CO)(4)(-), respectively. (C) 1997 Elsevier Science B.V.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000071046500007&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; SCI(E); 1; ARTICLE; 3; 247-254; 417
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150667]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Chen, ZD,Deng, YQ,Ll, LM,et al. A density functional theory study on stability of carbonylmetallate monoanions Mn(CO)(6)(-), HFe(CO)(4)(-) and Co(CO)(4)(-)[J]. theochem journal of molecular structure,1997.
APA	Chen, ZD,Deng, YQ,Ll, LM,&Xu, GX.(1997).A density functional theory study on stability of carbonylmetallate monoanions Mn(CO)(6)(-), HFe(CO)(4)(-) and Co(CO)(4)(-).theochem journal of molecular structure.
MLA	Chen, ZD,et al."A density functional theory study on stability of carbonylmetallate monoanions Mn(CO)(6)(-), HFe(CO)(4)(-) and Co(CO)(4)(-)".theochem journal of molecular structure (1997).