Is a MH (M = Be and Mg) radical a better electron donor in halogen‐hydride interaction?: A theoretical comparison with HMH. Issue 9 (12th July 2012)

• Record Type: Journal Article
• Authors: Bai, Xiangbin; Li, Qingzhong; Li, Ran; Cheng, Jianbo; Li, Wenzuo
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 9(2013:May 05)
• Page Start: 1293
• Page End: 1298
• Publication Date: 2012-07-12
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24279
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Quantum chemical calculations have been performed to investigate the complexes of HMHXCCH, HMHXCF₃, MHXCCH, and MHXCF₃ (M = Be and Mg; X = Cl, Br, and I) at the MP2/aug‐cc‐pVTZ level. The geometrical, energetic, and spectroscopic parameters were analyzed for these complexes. The results show that the MH is a better electron donor in the halogen‐hydride interaction than HMH. The enhancement of halogen‐hydride interaction increases in the order of Cl &lt; Br &lt; I, Be &lt; Mg, and XCCH &lt; XCF₃. The halogen‐hydride interaction was understood with natural bond orbital, atoms in molecules, and electrostatic potentials. © 2012 Wiley Periodicals, Inc.</p> </abstract>