Comparative study on the stabilities and properties of heterodimers containing the intermolecular interactions of CF2Cl2 with the isoelectronic and isostructure species of N2O and CO2

Autor: Esmail Vessally, Moein Goodarzi, Abdolvahab Seif, Sattar Ebrahimi
Rok vydání: 2013
Předmět:
Zdroj: Structural Chemistry. 24:1737-1745
ISSN: 1572-9001
1040-0400
DOI: 10.1007/s11224-013-0218-0
Popis: The computational investigations are carried out on the heterodimers containing CF2Cl2 with isoelectronic and isostructure (linear triatomics) species of N2O and CO2 through MP2/aug-cc-pV(D+d)Z, MP2/aug-cc-pV(T+d)Z//MP2/aug-cc-pV(D+d)Z, and CCSD(T)/aug-cc-pV(D+d)Z//MP2/aug-cc-pV(D+d)Z levels. Five and twelve heterodimers are located on the potential energy surface of CF2Cl2–CO2 and CF2Cl2–N2O systems, respectively. Binding energies of heterodimers in the CF2Cl2–CO2 and CF2Cl2–N2O systems corrected with BSSE are in the ranges of 1.30–5.79 and 1.30–6.85 kJ/mol at the MP2/aug-cc-pV(T+d)Z//MP2/aug-cc-pV(D+d)Z level, respectively. The calculated results reveal that the five most stable heterodimers among all heterodimers obtained for the CF2Cl2–CO2 and CF2Cl2–N2O systems belong to CF2Cl2–N2O system. Therefore, CF2Cl2–N2O system has more key role than CF2Cl2–CO2 one in the atmosphere.
Databáze: OpenAIRE
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