computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde计算和光谱调查5 12-dihydro-5 12-ethanonaphthacene-13-carbaldehyde.pdfVIP

下载本文档

2
0
约1.72万字
约 6页
2017-09-06 发布于上海
举报
版权申诉

computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde计算和光谱调查5 12-dihydro-5 12-ethanonaphthacene-13-carbaldehyde.pdf

1、原创力文档（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

computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde计算和光谱调查5 12-dihydro-5 12-ethanonaphthacene-13-carbaldehyde

Molecules 2011, 16, 6741-6746; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde Usama Karama, Adel A. El-Azhary, Abdulrahman I. Almansour, Abdulla A. Al-Kahtani, Turki M. Al-Turki and Mohammed H. Jaafar * Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia * Author to whom correspondence should be addressed; E-Mail: mhjaafar@.sa; Tel.: +96614675970; Fax: +96614675992. Received: 15 May 2011; in revised form: 2 August 2011 / Accepted: 2 August 2011 / Published: 9 August 2011 Abstract: A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones. Vibrational frequencies were calculated at the B3LYP/6-31G* level. The calculated vibrational frequencies enabled us to interpret the appearance of two bands corresponding to the C=O stretching mode of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde. The first band corresponded to the 5,12-dihydro-5,12-ethanonaphthacene- 13-carbaldehyde structure where the aldehyde group O atom was above the benzene or naphthalene ring. The other band was due to the O atom of the aldehyde group pointing out of the benzene or naphthalene ring.