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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/39692
Title: 
Theoretical studies on the stability of N-methylformamide in both liquid and gas phases
Author(s): 
Institution: 
  • Universidade Estadual Paulista (UNESP)
  • Universidade de Brasília (UnB)
ISSN: 
0009-2614
Abstract: 
Ab initio (restricted Hartree-Fock and DFT) and molecular mechanics calculations at MM2 level were performed for N-methylformamide (NMF) molecule and for three dimers in order to investigate the relative stability of the cis and trans conformers. The ab initio calculations show that no intramolecular interaction is relevant for the stability of the conformers explored. The trans conformer is the most stable. The MM calculations revealed that a double H-bonded cyclic cis-cis dimer is the most stable among the studied dimers, followed by a 'linear' H-bonded trans-trans dimer. This 'linear' dimer, however, is prevalent in the liquid phase. (c) 2006 Elsevier B.V. All rights reserved.
Issue Date: 
20-May-2006
Citation: 
Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 423, n. 1-3, p. 67-70, 2006.
Time Duration: 
67-70
Publisher: 
Elsevier B.V.
Source: 
http://dx.doi.org/10.1016/j.cplett.2006.02.102
URI: 
Access Rights: 
Acesso restrito
Type: 
outro
Source:
http://repositorio.unesp.br/handle/11449/39692
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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