Use and interpretation of non-rigorous force constants derived from C–O stretching frequencies of metal carbonyls. Part I. Symmetric carbonyls

J. Miller
{"title":"Use and interpretation of non-rigorous force constants derived from C–O stretching frequencies of metal carbonyls. Part I. Symmetric carbonyls","authors":"J. Miller","doi":"10.1039/J19710001885","DOIUrl":null,"url":null,"abstract":"Relationships are developed between non-rigorous C–O force constants and those of a quadratic general valence force field for metal carbonyls whose ligands are symmetry-equivalent. The equations are tested by reference to full calculations on MCO molecules and to data available for group VIA hexacarbonyls. Approximations involved give errors which are of the same order as experimental frequency errors. The associated normal co-ordinate treatment leads, as part of the same approximation, to the conclusion that non-rigorous force constants are valid and realistic quantities so long as the co-ordinate system is properly defined.","PeriodicalId":17321,"journal":{"name":"Journal of The Chemical Society A: Inorganic, Physical, Theoretical","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1971-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"9","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of The Chemical Society A: Inorganic, Physical, Theoretical","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/J19710001885","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 9

Abstract

Relationships are developed between non-rigorous C–O force constants and those of a quadratic general valence force field for metal carbonyls whose ligands are symmetry-equivalent. The equations are tested by reference to full calculations on MCO molecules and to data available for group VIA hexacarbonyls. Approximations involved give errors which are of the same order as experimental frequency errors. The associated normal co-ordinate treatment leads, as part of the same approximation, to the conclusion that non-rigorous force constants are valid and realistic quantities so long as the co-ordinate system is properly defined.
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
由金属羰基的C-O拉伸频率导出的非严格力常数的使用和解释。第一部分对称羰基
建立了配体对称等效的金属羰基的非严格C-O力常数与二次一般价力场的关系。通过参考MCO分子的完整计算和VIA基团六羰基的可用数据,对方程进行了测试。所涉及的近似误差与实验频率误差的数量级相同。相关的法向坐标处理,作为同一近似的一部分,得出的结论是,只要坐标系是正确定义的,非严格的力常数是有效的和现实的量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
自引率
0.00%
发文量
0
期刊最新文献
The interpretation of carbon nuclear magnetic resonance shifts Trimethyl-silyl, -germyl and -stannyl complexes of platinum Positive-ion mass spectra of some polychloro-organomercurials Single-crystal electronic and electron spin resonance spectra of bis(ethoxyacetato)bisaquocopper(II) Structures of some hexacarbonyl-(π-dienyl)iron–cobalt complexes, [(π-ring)Fe(CO)2Co(CO)4], and the ruthenium compound [(π-C5H5)Ru(CO)2Co(CO)4]
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1