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Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene.
- Source :
-
Journal of Molecular Modeling . Apr2021, Vol. 27 Issue 4, p1-12. 12p. - Publication Year :
- 2021
-
Abstract
- The intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and C2H2 have been calculated at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ level, and the nature of these complexes has been investigated by natural bond orbital. The four types (type-A, type-B, type-C and type-D) of complexes can be located for H2Si = TH2···C2H2 system. The complexes involving H2Si = TH2···C2F2 and H2Si = TH2···C2(CN)2 have also been examined to explore the substituent effects. Some complexes which are stable for H2Si = TH2···C2H2 system become unstable for H2Si = TH2···C2F2 or H2Si = TH2···C2(CN)2 system, while other complexes which are unstable for H2Si = TH2···C2H2 system become stable for H2Si = TH2···C2F2 or H2Si = TH2···C2(CN)2 system. [ABSTRACT FROM AUTHOR]
- Subjects :
- *INTERMOLECULAR interactions
*NATURAL orbitals
*ACETYLENE
*ALKENES
Subjects
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 27
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 149866122
- Full Text :
- https://doi.org/10.1007/s00894-021-04738-9