• 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 >Reactions of Laser-Ablated Gold with Nitric Oxide: Infrared Spectra and DFT Calculations of AuNO and Au(NO)_2 in Solid Argon and Neon
【24h】

Reactions of Laser-Ablated Gold with Nitric Oxide: Infrared Spectra and DFT Calculations of AuNO and Au(NO)_2 in Solid Argon and Neon

机译：激光烧蚀金与一氧化氮的反应：固体氩气和氖气中AuNO和Au（NO）_2的红外光谱和DFT计算

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

Laser-ablated gold reacts with nitric oxide in excess argon and neon, yielding the neutral nitrosyl complexes AuNO and Au(NO)_2 as the main products. The N-O and Au-N stretching modes of AuNO are observed at 1701.9 and 517.6 cm~(-1) in solid argon and at 1710.4 and 523.8 cm~(-1) in solid neon. Both BPW91 and B3LYP density functionals predict ~1A' state frequencies in very good agreement. An NBO analysis suggests more d orbital involvement in the bonding in AuNO than in the copper and silver nitrosyls. The dinitrosyl Au(NO)_2 is observed at 1510.7 and 3183.2 cm~(-1) in solid argon and at 1528.2 and 3204.1 cm~(-1) in solid neon, which are in good agreement with DFT quartet state fundamental and combination frequencies: Au(NO)_2 shows evidence for increased charge transfer and sd hybridization compared to AuNO. The cation nitrosyls Au(NO)_(1,2)~+ are minor products.
机译：激光烧蚀金与过量的氩气和氖气中的一氧化氮反应，生成中性亚硝酰基配合物AuNO和Au（NO）_2作为主要产物。在固态氩中，AuNO的N-O和Au-N拉伸模式分别为1701.9和517.6 cm〜（-1），在固态氖中为1710.4和523.8 cm〜（-1）。 BPW91和B3LYP密度函数都可以很好地预测〜1A'状态频率。 NBO分析表明，与铜和银亚硝酰基相比，AuNO的键合涉及的轨道轨道更多。在固体氩气中分别在1510.7和3183.2 cm〜（-1）处以及在固体氖气中在1528.2和3204.1 cm〜（-1）处观察到二亚硝基Au（NO）_2，这与DFT四重态的基频和组合频率一致：与AuNO相比，Au（NO）_2显示出电荷转移和sd杂交增加的证据。阳离子亚硝酰基Au（NO）_（1,2）〜+是次要产物。

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