Electron propagator theory study of 2-aminoethanol conformers

Journal of Molecular Structure: THEOCHEM

Volumn 909, Issue 1-3, 2009, Pages 91-95

  Wang, Kedong ^a   Shan, Xu ^a   Chen, XiangJun ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

2 Aminoethanol conformers; Ab initio; Hydrogen bond; Natural bond orbital; Vertical ionization energies

Indexed keywords

EID: 67650753493     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.05.030     Document Type: Article

References (47)

1. Kharitonov I.J., Khoshabova E.G., Rodnikova M.N., Dudnikova K.T., and Razumova A.B. Dokl. Akad. Nauk. SSSR 304 (1989) 917
2. Kharitonov Y.Y., Khoshabova E.G., and Rodnikova M.N. Bull. Acad. Sci. USSR Div. Chem. Sci. 39 (1990) 1190
3. Silva C.F.P., Duarte M.L.T.S., and Fausto R. J. Mol. Struct. 482-483 (1999) 591
4. Penn R.E., and Curl R.F. J. Chem. Phys. 55 (1971) 651
5. Penn R.E., and Olsen R.J. J. Mol. Spectrosc. 62 (1976) 423
6. Räsänen M., Aspiala A., Homanen L., and Murto J. J. Mol. Struct. 96 (1982) 81
7. Leavell S., Steichen J., and Franklin J.L. J. Chem. Phys. 59 (1973) 4343
8. Maruyama R., and Ohno K. J. Phys. Chem. A 108 (2004) 4211
9. Edlund U., Holloway C., and Levy G.C. J. Am. Chem. Soc. 98 (1976) 5069
10. El-Bermani M.F. J. Iraqi Chem. Soc. 1 (1976) 19
11. Krueger P.J., and Mettee H.D. Can. J. Chem. 43 (1965) 2970
12. Mate-Divo M., and Barcza L. Z. Phys. Chem. 190 (1995) 223
13. Rodnikova M.N., Privalov V.I., Samigullin F.M., and Zhakova V.V. Zh. Fiz. Khim. 68 (1994) 2235
14. Tubergen M.J. J. Chem. Phys. 119 (2003) 8397
15. Widicus S.L., Drouin B.J., Dyl K.A., and Blake G.A. J. Mol. Spectrosc. 217 (2003) 278
16. Mootz D., Brodalla D., and Wiebcke M. Acta Crystallogr. C: Cryst. Struct. Commun. 45 (1989) 754
17. Alejandre J., Rivera J.L., Mora M.A., and de la Garza V. J. Phys.Chem. B 104 (2000) 1332
18. Radom L., Lathan W.A., Hehre W.J., and Pople J.A. J. Am. Chem. Soc. 95 (1973) 693
19. Vanquickenborne L.G., Coussens B., Verlinde C., and de Ranter C. J. Mol. Struct. (Theochem) 201 (1989) 1
20. Buemi G. Int. J. Quantum Chem. 59 (1996) 227
21. Chang Y.P., Su T.M., Li T.W., and Chao I. J. Phys. Chem. A 101 (1997) 6107
22. Vorobyov I., Yappert M.C., and DuPré D.B. J. Phys. Chem. A 106 (2002) 668
23. Button J.K., Gubbins K.E., Tanaka H., and Nakanishi K. Fluid Phase Equilib. 116 (1996) 320
24. Kelterer A.M., Ramek M., Frey R.F., Cao M., and Schäfer L. J. Mol. Struct. (Theochem) 310 (1994) 45
25. Kelterer A.M., and Ramek M. J. Mol. Struct. (Theochem) 232 (1991) 189
26. Millefiori S., Raudino A., and Zuccarello F. Z. Phys. Chem. 123 (1980) 67
27. Raudino A., Millefiori S., Zuccarello F., and Millefiori A. J. Mol. Struct. 51 (1979) 295
28. van Alsenoy C., Siam K., Ewbank J.D., and Schäfer L. J. Mol. Struct. (Theochem) 136 (1986) 77
29. Tian S.X. J. Phys. Chem. A 110 (2006) 3961
30. Tian S.X., and Yang J. Angew. Chem. Int. Ed. 45 (2006) 2069
31. Tian S.X. J. Chem. Phys. 123 (2005) 244310
32. Linderberg J., and Öhrn Y. Propagators in Quantum Chemistry (1973), Academic, New York
33. Simons J. Theor. Chem. Adv. Persp. 3 (1979) 1
34. Ortiz J.V. Adv. Quantum Chem. 35 (1999) 33
35. Ortiz J.V. In: Leszczynski J. (Ed). Computational Chemistry: Reviews of Current Trends vol. 2 (1997), World Scientific, Singapore 1
36. Pople J.A., Seegar R., and Krishnan R. Int. J. Quantum Chem. S11 (1977) 149
37. Krishnan R., Frish M.J., and Pople J.A. J. Chem. Phys. 72 (1980) 4244
38. Frisch M.J., et al. GAUSSIAN 03, Revision B.01 (2003), Gaussian Inc., Pittsburgh, PA
39. Becke A.D. J. Chem. Phys. 98 (1993) 5648
40. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
41. Peterson K.A., Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 7410
42. Ortiz J.V. J. Chem. Phys. 104 (1996) 7599
43. Kendall R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796
44. Reed A., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
45. Tian S.X. J. Phys. Chem. B 108 (2004) 20388
46. Alabugin I.V., and Zeidan T.A. J. Am. Chem. Soc. 124 (2002) 3175
47. Schlegel H.B., Velkovski J., and Halls M.D. Theor. Chem. Acc. 105 (2001) 413