study of cyclic quaternary ammonium bromides by b3lyp calculations, nmr and ftir spectroscopies研究循环季铵陈词滥调的b3lyp计算,核磁共振和红外光谱.pdfVIP

下载本文档

2
0
约5.24万字
约 14页
2017-09-12 发布于上海
举报
版权申诉

study of cyclic quaternary ammonium bromides by b3lyp calculations, nmr and ftir spectroscopies研究循环季铵陈词滥调的b3lyp计算,核磁共振和红外光谱.pdf

1、有哪些信誉好的足球投注网站（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。。
2、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击这里二次下载。
3、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
4、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
5、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
6、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
7、VIP文档为合作方或网友上传，每下载1次，网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档

study of cyclic quaternary ammonium bromides by b3lyp calculations, nmr and ftir spectroscopies研究循环季铵陈词滥调的b3lyp计算,核磁共振和红外光谱

Molecules 2010, 15, 5644-5657; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Study of Cyclic Quaternary Ammonium Bromides by B3LYP Calculations, NMR and FTIR Spectroscopies Bogumił Brycki *, Adrianna Szulc and Iwona Kowalczyk Laboratory of Microbiocides Chemistry, Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland; E-Mails: iwkow@.pl (I.K.); adrszu@ (A.S.) * Author to whom correspondence should be addressed; E-Mail: brycki@.pl. Received: 26 July 2010; in revised form: 11 August 2010 / Accepted: 13 August 2010 / Published: 16 August 2010 Abstract: N,N-dioctyl-azepanium, -piperidinium and -pyrrolidinium bromides 1-3, have been obtained and characterized by FTIR and NMR spectroscopy. DFT calculations have also been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been presented. Both FTIR and Raman spectra of 1-3 are consistent with the calculated structures in the gas phase. The screening constants for 13C and 1H atoms have been calculated by the GIAO/B3LYP/6-31G(d,p) approach and analyzed. Linear correlations between the experimental 1H and 13C chemical shifts and the computed screening constants confirm the optimized geometry. Keywords: N,N-dioctyl-azepanium; -piperidinium; -pyrrolidinium bromides; DFT calculations; FTIR and NMR spectra 1. Introduction Quaternary ammonium comp