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Title
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Energy Decomposition Analysis of the P…N Interactions in Some Phosphinidene Compounds
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Type
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Presentation
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Keywords
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Energy Decomposition Analysis, P…N Interactions Phosphinidene ,
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Abstract
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One of the newest members of the noncovalent interactions’family is the pnicogen bonding. 1-2 In this work, the nature of bonding interactions between P and N atoms (P…N) in some phosphinidene compounds have been studied via the energy decomposition analysis (EDA) based on the ETS-NOCV. The focus of the EDA is the instantaneous interaction energy (Δ𝐸𝑖𝑛𝑡 ) which is the energy difference between the molecule and the fragments with the frozen geometry of the complex. In this work the geometries of all compounds were fully optimized at the B3LYP/6-311++G** level of theory using the Gaussian 09 package.3 Also, Energy Decomposition Analysis (EDA) of P…N was performed using the program package ADF 2009.01 at BP86/TZ2P//B3LYP/6-311++G** level of theory with C1 symmetry. 4 The interaction energy (Δ𝐸𝑖𝑛𝑡 ) between two interacting fragments is divided into four steps, which can be interpreted as follows:
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Researchers
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Fereshteh Yaghoobi (Second Researcher), Azam Shiri (First Researcher)
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