Journal article icon

Journal article

Novel intermolecular C-H pi interactions: An ab initio and density functional theory study

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

Actions


Access Document


Publisher copy:
10.1039/p29960000563

Authors


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

Terms of use


Metrics


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP