作者机构：
[王涛; 贺红武] Institute of Pesticide Chemistry,Central China Normal University ,Wuhan,Hubei 430079 P.R.China
会议名称：
第六届全国磷化学化工学术讨论会
会议时间：
2003-09
会议地点：
中国湖北武汉
会议论文集名称：
第六届全国磷化学化工学术讨论会论文摘要集
摘要：
<正> Pyruvate dehydrogenase complex is already known to be a site of pesticide action. For a number of years we have been engaged in attempts to design agrochemicals using biochemical reasoning. We have reported on the herbicidal activities and plant growth regulating activity of α-oxo phosphonic acid derivativesp, In a continuing study on the synthesis and herbicidal activity of α-oxophosphonic acid derivatives, we prepared a new series of methyl-α-（2,4-di chloro phenoxy acetoxy）alkyl phosphonates
作者机构：
[熊英; 湛昌国] College of Chemistry,Central China Normal University,Wuhan 430079,P.R.China
会议名称：
第六届全国磷化学化工学术讨论会
会议时间：
2003-09
会议地点：
中国湖北武汉
摘要：
<正> Ab initio molecular orbital calculations are employed to study six possible hydrolysis mechanisms of 2-trimethylammonioethyl methylphosphonofluoridate. These six mechanisms are one-step mechanism of P-O bond breaking of neutral hydrolysis, two-step mechanism of P-O bond breaking of neutral hydrolysis, one-step mechanism of P-F bond breaking of neutral hydrolysis, two-step mechanism of P-F bond breaking
关键词：
herbicide;density functional theory;ab initio calculations
摘要：
The ground-state geometry, vibrational wavenumbers and thermodynamic parameters of O,O'-diethyl-N(alpha-acetonaphthalene)thiophosphorylhydrazine and O,O'-diethyl-N-(alpha-2-methylphenoxyacetyl)thiophosphoryhydrazine were studied by DFT-B3LYP, B3PW91 and ab initio RHF methods. The optimized geometries and some thermodynamic parameters obtained by using different methods and basis sets were compared. The wavenumber of the stretching vibration of the C=O group of O,O'diethyl-N-(alpha-acetonaphthalene)thiophosphorylhydrazine is shifted down significantly because of intra or intermolecular hydrogen bonds formed among the molecules. Copyright (C) 2003 John Wiley Sons, Ltd.
期刊：
JOURNAL OF CHEMICAL PHYSICS,2003年119(12):5949-5954 ISSN：0021-9606
通讯作者：
Wan, J
作者机构：
York Univ, Dept Chem, Toronto, ON M3J 1P3, Canada.;Cent China Normal Univ, Dept Chem, Wuhan 430079, Peoples R China.;[Wan, J] York Univ, Dept Chem, 4700 Keele St, Toronto, ON M3J 1P3, Canada.
通讯机构：
[Wan, J] Y;York Univ, Dept Chem, 4700 Keele St, Toronto, ON M3J 1P3, Canada.
关键词：
time of flight mass spectra;density functional theory;molecular configurations
摘要：
Bimetallic anionic and neutral clusters which consist of group III elements are studied. Density functional theory was used. Optimized equilibrium geometries and total energies of neutral and anionic clusters were measured. Results showed that icosahedral structures do not always hold for the magic cluster anions.
期刊：
Organic Preparations and Procedures International,2003年35(4):391-396 ISSN：0030-4948
通讯作者：
Ding, MW
作者机构：
[Liu, ZJ; Sun, Y; Ding, MW; Liu, XP] Cent China Normal Univ, Inst Organ Synth, Wuhan 430079, Peoples R China.
通讯机构：
[Ding, MW] C;Cent China Normal Univ, Inst Organ Synth, Wuhan 430079, Peoples R China.
摘要：
(2003). NEW EFFICIENT SYNTHESIS OF 2-ALKYLTHIO-5-BENZYLJDENE-4H-IMIDAZOLIN-4-ONES. Organic Preparations and Procedures International: Vol. 35, No. 4, pp. 391-396.
