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COMPLEMENTARY HYDROGEN-BONDING IN DIAMIDES - A STUDY ON THE INFLUENCE OF REMOTE SUBSTITUENTS USING DENSITY-FUNCTIONAL THEORY

Abstract:

Density functional calculations using gradient corrected functionals have been used to explore the factors which determine the strength of the intermolecular interaction in cyclic systems formed by complementary hydrogen bonding between amides. Optimised structures and interaction energies are presented for the simplest amide dimer, diformamide, and the results are compared with experimental and ab initio results available in the literature. Full optimisations are also performed on hydrogen b...

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Publication status:
Published

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Publisher copy:
10.1039/p29950002287

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
Journal:
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 More from this journal
Issue:
12
Pages:
2287-2291
Publication date:
1995-12-01
DOI:
EISSN:
1364-5471
ISSN:
0300-9580
Language:
English
Pubs id:
pubs:50512
UUID:
uuid:67e0efa7-04e3-47ab-86d1-c232cb2ea680
Local pid:
pubs:50512
Source identifiers:
50512
Deposit date:
2012-12-19

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