𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Study on the Coupling Mode of BrOH2O and HOBrH2O Complexes

✍ Scribed by Sun Qiao; Li Zhen; Zeng Xiao-Qing; Ge Mao-Fa; Wang Dian-Xu

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
118 KB
Volume
23
Category
Article
ISSN
0256-7660

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The structural properties of two BrOH~2~O (1 and 2) and three HOBrH~2~O complexes (3, 4 and 5) have been investigated using four methods at the 6‐311++G(d,p) basis set level. In the two BrOH~2~O complexes, the complex 2 with ^2^A′ state, in which the interaction exists between Br atom of BrO and O atom of water, has a binding energies of about 11.37–13.92 J/mol and it is global minimum. As to HOBrH~2~O complexes, the binding energies of 3 and 4 are about 16.30–21.32 J/mol and the stability order of the three HOBrH~2~O complexes is: complex 3≈︁complex 4>complex 5.

📜 SIMILAR VOLUMES

Theoretical Study on the (O2—HF)+ Comple
Theoretical Study on the (O2—HF)+ Complex
✍ Nobuaki Tanaka; Wade N. Sisk 📂 Article 📅 2005 🏛 John Wiley and Sons ⚖ 8 KB 👁 1 views

## Abstract For Abstract see ChemInform Abstract in Full Text.

Theoretical study of the H2O2CO hydroge
Theoretical study of the H2O2CO hydrogen-bonded ternary complexes
✍ Jan Lundell; Markku Räsänen; Zdzislaw Latajka 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 533 KB

Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carb