ISSN:
1572-9001
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Conformational analysis of 1-amino-3-butene and 3-butene-1-thiol was carried out using the 4-21G basis set. The conformers obtained were subjected to 6-31G* single-point analysis for the calculation of energies, charge distributions, and dipole moments. The geometries and stabilities obtained are in good agreement with available experimental data. The results are interpreted in terms of intramolecular hydrogen bonding and anomeric interactions: Some of the most stable conformers of both molecules have intramolecular hydrogen bonds between the hydrogens of the amino or thiol groups and theπ electrons of the double bond. The 4-21G geometries were refined to obtain rotational constants closer to the experimental values.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00672789
