Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/5054
Título: | Molecular structure of mono- and 1,2-aminoderivatives of cyclohexane: Steric strain effects as determining factors | Autor: | Tomé, Luciana I. N. Rosado, Mário T. S. Eusébio, M. Ermelinda S. Redinha, J. S. |
Palavras-chave: | Cyclohexane; Steric effects; Thermodynamics | Data: | 2007 | Citação: | Journal of Molecular Structure: THEOCHEM. 804:1-3 (2007) 65-74 | Resumo: | The conformational study of cyclohexylamine and 1,2-cyclohexylamine derivatives was performed. The potential energy surface of every compound was calculated at B3LYP/6-31G(d) and the conformational energy minima were further optimized at B3LYP/aug-cc-pVDZ level of theory. The geometrical parameters and the electronic energy of each conformer were determined. The internal energy, enthalpy, entropy, Gibbs energy and the relative weight of each conformer in the structure of the respective isomer were calculated at 298.15Â K. The steric hindrances in the crowded molecules resulting from the replacement of hydrogens of cyclohexane by amine groups are pointed out by short non-bonded HÂ <-->Â H distances and by the consequent bond and dihedral angles distortions relatively to the cyclohexane structure. | URI: | https://hdl.handle.net/10316/5054 | DOI: | 10.1016/j.theochem.2006.09.035 | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
file0135e6c99f954434a71751b299d87270.pdf | 997.18 kB | Adobe PDF | Ver/Abrir |
Citações SCOPUSTM
22
Visto em 14/out/2024
Citações WEB OF SCIENCETM
18
Visto em 2/ago/2022
Visualizações de página
348
Visto em 15/out/2024
Downloads
356
Visto em 15/out/2024
Google ScholarTM
Verificar
Altmetric
Altmetric
Todos os registos no repositório estão protegidos por leis de copyright, com todos os direitos reservados.