Density Functional Theory Study of Acetonitrile -Water Clusters: Structures and Infrared Frequency Shifts

Bulletin of the Korean chemical society

Sungyul Lee¹  Doo-Sik Ahna¹ 

关键词: Acetonitrile;    Water;    Mixed cluster;    IR frequency;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

We present calculations for the acetonitrile - water clusters to examine the nature of interactions in the mixed clusters. We calculate conformers of various composition, either of �? -type (-OH and -CN binding linearly) or �? -type (-OH and -CN interacting perpendicularly) structures for the acetonitrile - water clusters. We predict that the IR frequency of the proton-accepting C≌N stretching mode red-shifts in the �? -type clusters and blueshifts in �? -type conformers, whereas the proton-donating ?OH stretching frequency red-shifts in all cases. We find that this intriguing pattern also applies to the acetonitrile - water clusters of various molar ratio.

【 授权许可】

Unknown