A theoretical prediction of stability in hydrogen-bonded complexes formed between oxirane and oxetane rings with HX (X = F and Cl)

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 64, Issue 1, 2006, Pages 156-160

  Ferreira, F C ^a   Oliveira, B G ^a   Ventura, E ^a   do Monte, S A ^a   Braga, C F ^a   Araujo R C M U ^a   Ramos, M N ^b  

^a FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

^b FEDERAL UNIVERSITY OF PERNAMBUCO   (Brazil)

Author keywords

DFT B3LYP; Hydrogen bond; Nonlinearity; Oxetane; Oxirane

Indexed keywords

COMPLEXATION; COMPUTATIONAL METHODS; ELECTRONIC PROPERTIES; HYDROGEN BONDS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

DFT/B3LYP; NONLINEARITY; OXETANE; OXIRANE;

PARAFFINS;

ETHER DERIVATIVE; ETHYLENE OXIDE; HETEROCYCLIC COMPOUND; HYDROCHLORIC ACID; HYDROFLUORIC ACID; OXETANE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; HYDROGEN BOND;

ETHERS, CYCLIC; ETHYLENE OXIDE; HETEROCYCLIC COMPOUNDS; HYDROCHLORIC ACID; HYDROFLUORIC ACID; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR CONFORMATION;

EID: 33645958905     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.07.010     Document Type: Article

References (37)

1. Haines A.H. Comprehensive Organic Chemistry (1979), Pergamon Press, New York
2. Gritter R.J. The Chemistry of the Ether Linkage (1967), Interscience Publishers, New York
3. Lewars E.G. Comprehensive Heterocyclic Chemistry (1984), Pergamon Press, New York
4. Acheson R.M. An Introduction to the Chemistry of Heterocyclic Compounds (1967), Wiley & Sons, New York
5. Balle T.J., and Flygare W.H. Rev. Sci. Instrum. 52 (1981) 33
6. Banks H.D. J. Org. Chem. 68 (2002) 2639
7. Legon A.C., Kisiel Z., Georgiou A.S., and Millen D.J. Chem. Phys. Lett. 155 (1989) 447
8. Legon A.C. Faraday Discuss. 97 (1994) 19
9. Legon A.C., Wallwork A.L., and Millen D.J. Chem. Phys. Lett. 178 (1991) 2
10. Giorgiou A.S., Legon A.C., and Millen D.J. J. Mol. Struct. 69 (1980) 69
11. Antolínez S., López J.C., and Alonso J.L. Chem. Phys. Lett. 334 (2001) 250
12. Sanz M.E., Sanz V.M., López J.C., and Alonso J.L. Chem. Phys. Lett. 342 (2001) 31
13. Oliveira B.G., Santos E.C.S., Duarte E.M., Araújo R.C.M.U., Ramos M.N., and Carvalho A.B. Spectrochim. Acta Part A 60 (2004) 1883
14. Oliveira B.G., Duarte E.M., Araújo R.C.M.U., Ramos M.N., and Carvalho A.B. Spectrochim. Acta Part A 61 (2005) 491
15. Rode J.E., and Dobrowolski J.Cz. Chem. Phys. Lett. 360 (2002) 123
16. Del Bene J.E. Int. J. Quantum Chem. 26 (1992) 527
17. Legon A.C., Flygare W.H., Shea J.A., Aldrich P.D., and Buxton L.W. J. Chem. Phys. 75 (1981) 2681
18. Frisch M.J., Trucks G.W., Schlegel H.B., et al. Gaussian 98W (Revision A. 1) (2001), Gaussian, Inc., Pittsburgh, PA
19. Hohenberg P., and Khon W. Phys. Rev. B 136 (1964) 864
20. Khon W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
21. Becke A.D. J. Chem. Phys. 98 (1993) 5648
22. Becke A.D. J. Chem. Phys. 107 (1997) 8554
23. Boys S.B., and Bernardi F. Mol. Phys. 19 (1970) 553
24. Kestner N.R. J. Chem. Phys. 48 (1968) 252
25. McQuarrie D.A. Statistical Thermodynamics (1973), Harper and Row, New York
26. Svein S., Tong W., and Pulay P. J. Chem. Phys. 98 (1993) 2170
27. Rozas I., Alkorta I., and Elguero J. J. Phys. Chem. A 101 (1997) 9457
28. Simandiras E.D., Handy N.C., and Amos R.D. J. Phys. Chem. 92 (1988) 1739
29. Miller M.D., Jensen F., Chapman O.L., and Houk K.N. J. Phys. Chem. 93 (1989) 4495
30. Suto E., Ramos M.N., and Bruns R.E. J. Phys. Chem. 97 (1993) 6161
31. Krishina R., and Pople J.A. Int. J. Quantum Chem. 14 (1978) 561
32. Barllett R.J., and Silver D.M. J. Phys. Chem. 62 (1975) 3258
33. Del Bene J.E., Person W.B., and Szczepaniak K. J. Phys. Chem 99 (1995) 10705
34. Tostes J.G.R., Taft C.A., and Ramos M.N. J. Chem. Phys. 91 (1987) 3157
35. Craw J.S., Nascimento M.A.C., and Ramos M.N. Spectrochim. Acta Part A 47 (1991) 69
36. Buckingham A.D., Fowler P.W., and Stone A.J. Int. Rev. Phys. Chem. 5 (1986) 107
37. Nesbitt D.J. Chem. Rev. 88 (1988) 843