Relative stability of multiple bonds between germanium and arsenic. A theoretical study |
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| Institution: | 1. Department of Chemistry, National Tsing Hua University, Hsinchu 30043, Taiwan, ROC;2. School of Chemistry, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, ROC;1. Laboratoire de Chimie Analytique et Moléculaire, - LCAM, Faculté Polydisciplinaire de Safi, Université Cadi Ayyad, Safi, 46030, Morocco;2. Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, C/ Catedrático José Beltrán 2, 46980, Paterna, Valencia, Spain;1. Institute of Acoustics, Chinese Academy of Sciences, Beijing 100190, China;2. Beijing Center for Chemical and Physical Analysis, Beijing 100089, China;3. Beihang University, Department of Physics, Ministry of Education, Key Laboratory of Micro-Nano Measurement-Manipulation & Physics, Beijing 100191, China;1. Institute for Energy Research, Jiangsu University, Zhenjiang, 212013, PR China;2. School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang, 212013, PR China;3. Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang, 441053, People’s Republic of China;4. School of the Environment and Safety Engineering, Jiangsu University, Zhenjiang, 212013, PR China |
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| Abstract: | Substituent effects on the potential energy surface of XGeAs (X=H, Li, Na, BeH, MgH, BH2, AlH2, CH3, SiH3, NH2, PH2, OH, SH, F, and Cl) were investigated by using B3LYP and CCSD(T) methods. The isomers include structures with formal double (GeAsX) and triple (XGeAs) bonds to germanium–arsenic, so a direct comparison of these types of species is possible. Our model calculations indicate that electropositively substituted GeAsX species are thermodynamically and kinetically more stable than their isomeric XGeAs molecules. Moreover, the theoretical findings suggest that F, OH, NH2, and CH3 substitution prefer to shift the double bond (GeAsX) by forming a triple bond (XGeAs). |
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