caa a22 4500 469072253 CHVBK 20180323132925.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00672789 doi (NATIONALLICENCE)springer-10.1007/BF00672789 A theoretical study of 1-amino-3-butene and 3-butene-1-thiol [Elektronische Daten] [Berta Fernández, Saulo Vázquez, Miguel Ríos] 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. Plenum Publishing Corporation, 1992 Fernández Berta Departamento de Química Física, Facultad de Química, Avda. de las Ciencias s/n, Santiago de Compostela, 15702, Spain aut Vázquez Saulo Departamento de Química Física, Facultad de Química, Avda. de las Ciencias s/n, Santiago de Compostela, 15702, Spain aut Ríos Miguel Departamento de Química Física, Facultad de Química, Avda. de las Ciencias s/n, Santiago de Compostela, 15702, Spain aut Structural Chemistry Kluwer Academic Publishers-Plenum Publishers 3/4(1992-08-01), 225-229 1040-0400 3:4<225 1992 3 11224 https://doi.org/10.1007/BF00672789 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00672789 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fernández Berta Departamento de Química Física, Facultad de Química, Avda. de las Ciencias s/n, Santiago de Compostela, 15702, Spain aut NATIONALLICENCE 700 1- Vázquez Saulo Departamento de Química Física, Facultad de Química, Avda. de las Ciencias s/n, Santiago de Compostela, 15702, Spain aut NATIONALLICENCE 700 1- Ríos Miguel Departamento de Química Física, Facultad de Química, Avda. de las Ciencias s/n, Santiago de Compostela, 15702, Spain aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers-Plenum Publishers 3/4(1992-08-01), 225-229 1040-0400 3:4<225 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer