...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules
【24h】

Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules

机译：3组金属异氰化物分子的红外光谱与理论研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A series of group 3 metal isocyanide complexes were prepared via the reactions of laser ablated scandium, yttrium, and lanthanum atoms with (CN)(2) in an argon matrix. The product structures were identified on the basis of their characteristic infrared absorptions from isotopically labeled (CN)(2) samples as well as the calculated frequencies and isotopic frequency ratios. Group 3 metal atoms reacted with (CN)(2) to form M(NC)(2) (M = Sc, Y, La) when the samples were subjected to lambda 220 nm irradiation. Other products such as M(NC)(3) and MNC were produced together with M(NC)(2) through either the reactions of M(NC)(2) and (CN)2 or the loss of one CN ligand from M(NC)(2). CCSD(T)// B3LYP calculations reveal that ScNC possesses a (3)Delta ground state, while (1)Sigma(+) is most stable for YNC and LaNC. All of the M(NC)(2) and M(NC)(3) complexes were predicted to have doublet and singlet ground states, respectively. Group 3 metal cyanides are less stable than the isocyanides by at least 4 kcal/mol at the CCSD(T) level, and their C-N stretches are much weaker than the N-C stretches of the isocyanides. No absorption can be assigned to the M(CN)(x) complex, which would appear between 2100 and 2250 cm(-)(1).
机译：通过激光烧蚀钪，钇和镧原子的反应在氩气基质中用（CN）（2）中的反应制备一系列第3组金属异氰化物配合物。基于其特征红外吸收的产品结构从同位素标记（CN）（2）样品以及计算的频率和同位素频率比的基础上鉴定。第3组金属原子与（CN）（2）反应以形成样品对样品进行λ＆gt时形成m（nc）（2）（2）（m = sc，y，la）; 220 nm辐照。其他产品如M（NC）（3）和MNC通过M（NC）（2）的反应和（2）和（CN）2或来自M的一个CN配体的损失和损失产生（NC）（2）。 CCSD（T）// B3Lyp计算表明，SCNC拥有（3）三角洲地位，而（1）Sigma（+）对于YNC和LANC最稳定。预计所有M（NC）（2）和M（NC）（3）复合物分别具有双峰和单态地位。第3组金属氰化物在CCSD（T）水平下通过至少4kcal / mol的异氰酸酯稳定，并且它们的C-N拉伸比异氰酸酯的N-C延伸得多。没有吸收可以分配给M（CN）（x）复合物，其将出现在2100和2250cm（ - ）（1）之间。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号