Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5054
Title: Molecular structure of mono- and 1,2-aminoderivatives of cyclohexane: Steric strain effects as determining factors
Authors: Tomé, Luciana I. N. 
Rosado, Mário T. S. 
Eusébio, M. Ermelinda S. 
Redinha, J. S. 
Keywords: Cyclohexane; Steric effects; Thermodynamics
Issue Date: 2007
Citation: Journal of Molecular Structure: THEOCHEM. 804:1-3 (2007) 65-74
Abstract: 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 298.15 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 H <--> H distances and by the consequent bond and dihedral angles distortions relatively to the cyclohexane structure.
URI: http://hdl.handle.net/10316/5054
DOI: 10.1016/j.theochem.2006.09.035
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
file0135e6c99f954434a71751b299d87270.pdf997.18 kBAdobe PDFView/Open
Show full item record

WEB OF SCIENCETM
Citations

18
checked on Aug 2, 2022

Page view(s)

238
checked on Sep 15, 2022

Download(s)

269
checked on Sep 15, 2022

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.