Reactions of laser-ablated gold with nitric oxide:: Infrared spectra and DFT calculations of AuNO and Au(NO)2 in solid argon and neon

被引：32

作者：

Citra, A ^{[1
]}

Wang, XF ^{[1
]}

Andrews, L ^{[1
]}

机构：

[1] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 14期

关键词：

D O I：

10.1021/jp010911a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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 (1)A' 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 An(NO)(1.2)(+) are minor products.

引用

页码：3287 / 3293

页数：7

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