The intermolecular interaction studies in the complexes of isothiocyanic acid (HNCS) and its derivatives with H2S: a computational study

被引：2

作者：

Nejati, Kamelia ^{[1
]}

Vessally, Esmail ^{[1
]}

Afifi, Ali ^{[1
]}

机构：

[1] Payame Noor Univ, Dept Sci, Tehran, Iran

来源：

JOURNAL OF SULFUR CHEMISTRY | 2015年 / 36卷 / 02期

关键词：

HSCN-H2S; HNCS-H2S; HCNS-H2S; intermolecular interaction; isoelectronic and isostructure species; HSNC-H2S; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; SPECTRA;

D O I：

10.1080/17415993.2015.1005621

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The computational investigations are carried out on the complexes of isothiocyanic acid (HNCS) and its derivatives with H2S through MP2/aug-cc-PVTZ//MP2/aug-cc-PVDZ level. Five, four, three and four structures are located on the potential energy surface of the HNCS-H2S, HSCN- H2S, HCNS- H2S and HSNC-H2S heterodimers, respectively. The calculated results reveal that the most stable heterodimers among all heterodimers obtained for the HNCS-H2S, HSCN-H2S, HCNS-H2S and HSNC-H2S systems belong to HSCN-H2S system. Therefore, HSCN-H2S system has a key role in the atmosphere.

引用

页码：207 / 215

页数：9

共 19 条

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