ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The conformational preferences of the molecule 1,4-pentadien-3-one (divinylketone) have been studied by ab initio molecular orbital calculations and discussed in terms of interaction between molecular fragments. The calculations predict a molecular ground state having a fully coplanar s-cis, s-cis conformation. In addition, we find three other structures that represent local minima on the energy surface. These are a fully coplanar s-cis, s-trans form, and two nonplanar s-trans, s-trans forms having symmetries C2 and C1h, respectively. The energies of these forms relative to the ground state are 7.5, 19.2, and 35.9 kJ/mol, respectively. The coplanar s-trans, s-trans form represents a saddle point on the energy surface. All conformers and the saddle point have been completely geometry optimized by the gradient technique. For the ground state a complete in-plane harmonic force field has been evaluated.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540040204
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