- Abstract:
-
The recent characterisation of short contacts between chloroform solvate molecules and the C-C triple bond of gold ethynides has prompted a theoretical investigation of the strength of C-H ⋯ π interactions. Extensive ab initio and density functional theory calculations have been performed on a variety of model systems displaying a T-shaped C-H ⋯ π motif. The interaction of ethyne, C2H2, with a variety of small proton donor molecules (HCN, CH4-nCln, n = 0-3) is invariably found to be weak (ΔEi...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1039/p29960000563
-
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- Journal:
- JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
- Volume:
- 4
- Issue:
- 4
- Pages:
- 563-568
- Publication date:
- 1996-04-05
- DOI:
- EISSN:
-
1364-5471
- ISSN:
-
0300-9580
- URN:
-
uuid:3721c87b-f538-4a3c-a08b-7c98599b615e
- Source identifiers:
-
50508
- Local pid:
- pubs:50508
- Language:
- English
- Copyright date:
- 1996
Journal article
Novel intermolecular C-H pi interactions: An ab initio and density functional theory study
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