Experimental and theoretical investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N’,N’-dimethylcarbamate
Main Article Content
Abstract
the IR spectra of four stable isomers of 2-N,N-dimethylaminecyclohexyl 1-N’,N’-dimethylcarbamate
was performed. Our theoretical calculations reveal that two new isomers of this compound exist and
may be more stable than the known isomers. In addition the entropy, heat capacity, and the enthalpy
content of the stable isomers are computed by fitting the calculated data to a standard Shomate equa-
tion and IR spectra for the two new isomers are presented.
Metrics
Article Details
This work is licensed under a Creative Commons Attribution 4.0 International License.
The corresponding author transfers the copyright of the submitted manuscript and all its versions to Eclet. Quim., after having the consent of all authors, which ceases if the manuscript is rejected or withdrawn during the review process.
When a published manuscript in EQJ is also published in other journal, it will be immediately withdrawn from EQ and the authors informed of the Editor decision.
Self-archive to institutional, thematic repositories or personal webpage is permitted just after publication. The articles published by Eclet. Quim. are licensed under the Creative Commons Attribution 4.0 International License.
References
K.P. Shaw, Y. Aracava, A. Akaike, J.W. Daly, D.L. Rickett,
E.X. Albuquerque Mol. Pharmacol. 28 (1985), 527.
M.B. Youdim, M. Weinstock, Cell. Mol. Neurobiol. 21
(2001), 555.
W.H. Beers, E. Reich, Nature 228 (1970) 917.
W.F. Souza, N. Kambe, N. Sonoda, J. Phys. Org. Chem. 9
(1996) 179.
H. Furukawa, T. Hamada, M.K. Hayashi, T. Haga, Y.
Muto, H. Hirota, S. Yokoyama, K. Nagasawa, M. Ishiguro,
Mol. Pharmacol. 62 (2002) 778.
P.R. Oliveira, F. Wiectzycoski, E.A. Basso, R.A.C.
Goncalves, R.M. Pontes, J. Mol. Struct. 657 (2003) 191.
J. Song, M.S. Gordon, C.A. Deakyne, W. Zheng, J. Phys.
Chem. A 108 (2004) 11419.
N. Tezer, J. Mol. Struct. (THEOCHEM) 714 (2005) 133.
W.E. Stewart, T.H. Siddal III, Chem. Rev. 70 (1970) 517.
K.B. Wiberg, P.R. Rablen, D.J. Rush, T.A. Keith, J. Am.
Chem. Soc. 117 (1995) 4261.
N.G. Vassilev, V.S. Dimitrov, J. Mol. Struct. 484 (1999) 39.
C. Cox, T. Lectka, Acc. Chem. Res. 33 (2000) 849.
Y.K. Kang, H.S. Park, J. Mol. Struct. (THEOCHEM)
(2004) 171.
C.Y. Yamagami, N. Takao, Y. Takeuchi, Aust. J. Chem.
(1986) 457.
C. Cox, T. Lectka, J. Org. Chem. 63 (1998) 2426.
P.R. Rablen, J. Org. Chem. 65 (2000) 7930.
E.A. Basso, R.M. Pontes, J. Mol. Struct. (THEOCHEM)
(2002) 199.
M.J. Deetz, C.C. Forbes, M. Jonas, J.P. Malerich, B.D.
Smith, O. Wiest, J. Org. Chem. 67 (2002) 3949.
B.D. Smith, D.M. Goodenough-Lashua, C.J.E. D’Souza,
K.J. Norton, L.M. Schmidt, J.C. Tung, Tetrahedron Lett. 45
(2004) 2747.
E. A. Basso, P. R. Oliveira, F. Wiectzycoski, R. M.
Pontes, B. C. Fiorin, Journal of Molecular Structure 753
(2005) 139.
M. J. Frisch et. Al. Gaussian 98, Revision A.6, Gaussian,
Inc., Pittsburgh PA, 1998.
A.D. Becke, J. Chem. Phys. 98 (1993), 5648.
C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988), 785.
C. Møller, M. S. Plesset, Phys. Rev. 46 (1934), 618.
P.J. Linstrom, W.G. Mallard, Eds., NIST Chemistry
WebBook, NIST Standard Reference Database Number 69,
July 2001, National Institute of Standards and Technology,
Gaithersburg MD, 20899 (http://webbook.nist.gov).