Comparison of calculated structural parameters and infrared spectra with experimental data for dimeric dibenzyl carbamic acid

Journal of Molecular Structure: THEOCHEM

Volumn 618, Issue 1-2, 2002, Pages 101-108

  Jamróz, Michal H ^a   Dobrowolski, Jan Cz ^a   Rode, Joanna E ^a   Borowiak, Marek A ^a  

^a INDUSTRIAL CHEMISTRY RESEARCH INSTITUTE   (Poland)

Author keywords

Carbamic acid dimers; Density functional theory; IR; Potential energy distribution; Stabilisation energies

Indexed keywords

BENZENE DERIVATIVE; CARBAMIC ACID DERIVATIVE; DIBENZYL CARBAMIC ACID; DIMER; MONOMER; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPARATIVE STUDY; DENSITY; DENSITY FUNCTIONAL THEORY; EXPERIMENT; GEOMETRY; INFRARED SPECTROSCOPY; THEORY;

EID: 0037112045     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00465-7     Document Type: Article

References (15)

1. M. Aresta, D. Ballivet-Tkatchenko, D. Belli Dell'Amico, M.C. Bonnet, D. Boschi, F. Colderazzo, R. Faure, L. Labella, F. Marchetti, Chem. Commun. (2000) 1099.
2. M.H. Jamróz, J.Cz. Dobrowolski, M.A. Borowiak, J. Mol. Struct. 404 (1997) 105.
3. M.H. Jamróz, J.Cz. Dobrowolski, M.A. Borowiak, J. Mol. Struct. 482-483 (1999) 633.
4. M.H. Jamróz, J.Cz. Dobrowolski, M.A. Borowiak, Vib. Spectros. 22 (2000) 157.
5. M.H. Jamróz, J.Cz. Dobrowolski, Vib. Spectros. 29 (2002) 217.
6. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
7. J.P. Pardew, Y. Wang, Phys. Rev. B33 (1986) 8822.
8. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzales, J.A. Pople, GAUSSIAN94, Gaussian Inc., Pittsburgh, PA, 1995.
9. S.F. Boys, F. Bernardi, Mol. Phys. 19 (1970) 553.
10. L. Turi, J.J. Dannenberg, J. Phys. Chem. 97 (1993) 2488.
11. M.H. Jamróz, VEDA 3 Program, Drug Institute, Warsaw, 2000.
12. GaussView 2.1, Gaussian, Inc., Carnegie Office Park, Pittsburgh, PA 15106, USA.
13. M.H. Jamróz, SPESCA Program, ICRI, Warsaw, 2002.
14. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502.
15. M.A. Palafox, Int. J. Quantum Chem. 77 (2000) 66.