Structures of [(CO2)n(H2O)m]- (n=1-4, m=1,2) cluster anions. I. Infrared photodissociation spectroscopy.
Structures of [(CO2)n(H2O)m]- (n=1-4, m=1,2) cluster anions. I. Infrared photodissociation spectroscopy.
复制标题
[(CO2)n(H2O)m]- (n=1-4, m=1,2) 簇阴离子的结构。
DOI：
10.1063/1.1850896
复制
发表时间：
2005
期刊：
影响因子：
--
通讯作者：
T. Nagata
中科院分区：
文献类型：
--
作者：
Azusa Muraoka;Y. Inokuchi;N. Nishi;T. Nagata
测量了[(CO(2))(n)(H(2)O)(m)](-) （n=1 ~ 4, m= 1,2）在3000 ~ 3800 cm（-1）范围内的红外光解光谱。[(CO(2))(n)(H(2)O)(1)]（-）光谱除n=1外，在3570 cm（-1）附近有一个锐带；[(CO(2))(1)(H(2)O)(1)]（-）在所研究的光谱范围内不发生光解。[(CO(2))(n)(H(2)O)(2)](-) （n= 1,2）具有相似的光谱特征，其宽带约为3340 cm（-1）。[(CO(2))(3)(H(2)O)(2)]（-）的光谱特征发生了剧烈变化，在3224、3321、3364、3438和3572 cm（-1）处出现了尖锐的波段。在MP2/6-311++G（**）水平上进行从头计算，以提供[(CO(2))(n)(H(2)O)(m)]（-）物质的优化结构、稳定能量和振动频率等结构信息。实验结果与理论结果的比较表明，[(CO(2))(n)(H(2)O)(m)]（-）中的水化方式具有较大的尺寸和成分特异性：(1)结合的H(2)O通过两个等效的OH与CO(2)（-）或C(2)O(4)（-）结合。O氢键在[(CO(2))(n)(H(2)O)(1)]（-）中形成环状结构；(2)在[(CO(2))(n)(H(2)O)(2)](-) （n= 1,2）中，两个H(2)O分子独立地与CO(2)（-）的O原子结合；(3)在[(CO(2))(3)(H(2)O)(2)]（-）中形成由CO(2)（-）和两个H(2)O分子组成的环状结构。
The infrared photodissociation spectra of [(CO(2))(n)(H(2)O)(m)](-) (n=1-4, m=1, 2) are measured in the 3000-3800 cm(-1) range. The [(CO(2))(n)(H(2)O)(1)](-) spectra are characterized by a sharp band around 3570 cm(-1) except for n=1; [(CO(2))(1)(H(2)O)(1)](-) does not photodissociate in the spectral range studied. The [(CO(2))(n)(H(2)O)(2)](-) (n=1, 2) species have similar spectral features with a broadband at approximately 3340 cm(-1). A drastic change in the spectral features is observed for [(CO(2))(3)(H(2)O)(2)](-), where sharp bands appear at 3224, 3321, 3364, 3438, and 3572 cm(-1). Ab initio calculations are performed at the MP2/6-311++G(**) level to provide structural information such as optimized structures, stabilization energies, and vibrational frequencies of the [(CO(2))(n)(H(2)O)(m)](-) species. Comparison between the experimental and theoretical results reveals rather size- and composition-specific hydration manner in [(CO(2))(n)(H(2)O)(m)](-): (1) the incorporated H(2)O is bonded to either CO(2) (-) or C(2)O(4) (-) through two equivalent OH...O hydrogen bonds to form a ring structure in [(CO(2))(n)(H(2)O)(1)](-); (2) two H(2)O molecules are independently bound to the O atoms of CO(2) (-) in [(CO(2))(n)(H(2)O)(2)](-) (n=1, 2); (3) a cyclic structure composed of CO(2) (-) and two H(2)O molecules is formed in [(CO(2))(3)(H(2)O)(2)](-).
苯簇离子在紫外和红外区的光解光谱：簇离子中正电荷的静态和动态行为
DOI：
--
发表时间：
2001
期刊：
影响因子：
--
作者：
Y. Inokuchi;N. Nishi
通讯作者：
N. Nishi