التفاصيل البيبلوغرافية
| العنوان: |
Static and dynamic descriptions of bond breaking/formation: A complementary view? |
| المؤلفون: |
Joubert, Laurent, Adamo, Carlo |
| المصدر: |
Journal of Chemical Physics; 12/1/2005, Vol. 123 Issue 21, p211103, 4p, 1 Diagram, 3 Graphs |
| مصطلحات موضوعية: |
MOLECULAR dynamics, PHYSICAL & theoretical chemistry, SCISSION (Chemistry), DENSITY, WALDEN inversion, CHEMICAL bonds, ATOMS, CHARGE transfer, ELECTRONS, STATICS |
| مستخلص: |
Ab initio molecular-dynamic simulations using density-functional theory and the recent atom-centered density-matrix propagation (ADMP) method were used to study the bond breaking and formation for a case-study substitution nucleophilic bimolecular reaction, namely, the Walden inversion. Using the atoms-in-molecule approach, we have performed a detailed analysis to investigate intra- and intermolecular charge transfer along the ADMP trajectory. These results were compared to those obtained considering a static approach, such as the intrinsic reaction path. In particular, the topological properties computed along the dynamic trajectory well evidence a stronger electron exchange tending to spontaneously maximize the rising covalent interaction. Furthermore, their analysis suggests that the bond formation mechanism involves a reactive intermediate with a bonding interaction stronger than in the final product. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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