HCl与甲硫醇混合三聚体中的非加和效应。

Nonadditive effects in the mixed trimers of HCl and methanethiol.

作者信息

Balci Mine, Boylu Ozgün, Uras-Aytemiz Nevin

机构信息

Department of Chemistry, Süleyman Demirel University, 32260 Isparta, Turkey.

出版信息

J Chem Phys. 2007 Jun 28;126(24):244308. doi: 10.1063/1.2747246.

DOI:10.1063/1.2747246

PMID:17614550

Abstract

Ab initio and density functional theory calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets have been performed on the HCl-CH3SH dimer and HCl-(CH3SH)2 and (HCl)2-CH3SH trimers. Structures, energetics, and infrared frequencies are calculated. The results are discussed in terms of the cooperativity effect which is a characteristic of H-bonded systems and compared to oxygen-containing analogs of the same trimers, HCl-(CH3OH)2 and (HCl)2-CH3OH, which have been published recently.

摘要

我们使用aug-cc-pVDZ和aug-cc-pVTZ基组对HCl-CH3SH二聚体、HCl-(CH3SH)2三聚体以及(HCl)2-CH3SH三聚体进行了从头算和密度泛函理论计算。计算了它们的结构、能量和红外频率。根据氢键系统的一个特征——协同效应来讨论结果，并与最近发表的相同三聚体的含氧类似物HCl-(CH3OH)2和(HCl)2-CH3OH进行比较。