Equilibrium structure and relative stability of glyceraldehyde conformers: Gas-phase electron diffraction (GED) and quantum-chemical studies

Journal of Molecular Structure

Volumn 936, Issue 1-3, 2009, Pages 125-131

  Vogt, Natalja ^a   Atavin, Evgenii G ^a   Rykov, Anatolii N ^b   Popov, Evgenii V ^a   Vilkov, Lev V ^b  

^a UNIVERSITY OF ULM   (Germany)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Ab initio calculations; Five dimensional potential energy surface; Gas phase electron diffraction; Glyceraldehyde conformers; Molecular structure

Indexed keywords

AB INITIO CALCULATIONS; ANHARMONIC EFFECT; CUBIC FORCE CONSTANTS; EQUILIBRIUM STRUCTURES; FIVE-DIMENSIONAL POTENTIAL ENERGY SURFACE; GAS-PHASE ELECTRON DIFFRACTION; GLYCERALDEHYDE CONFORMERS; HIGH-LEVEL AB INITIO CALCULATIONS; QUANTUM-CHEMICAL CALCULATION; RELATIVE STABILITIES; ROTATIONAL CONSTANTS; STRUCTURAL PARAMETER; VIBRATIONAL CORRECTIONS;

CALCULATIONS; CHEMICAL STABILITY; ELECTRON DIFFRACTION; ELECTRONS; MOLECULAR STRUCTURE; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

POTENTIAL ENERGY;

EID: 70349147367     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2009.07.030     Document Type: Article

References (23)

1. Widicus Weaver S.L., and Blake G.A. Astrophys. J. 624 (2005) L33
2. Hollis J.M., Jewell P.R., Lovas F.J., Remijan A., and Møllendal H. Astrophys. J. 610 (2004) L21
3. Lovas F.J., Suenram R.D., Plusquellic D.F., and Møllendal H. J. Mol. Spectrosc. 222 (2003) 263
4. Pecul M., Rizzo A., and Leszcynski J. J. Phys. Chem. A 106 (2002) 11008
5. Lozynski M., Rusinska-Roszak D., and Mack H.-G. J. Phys. Chem. A 101 (1997) 1542
6. Jalili S., and Aghdastinat H. J. Mol. Struct. THEOCHEM 857 (2008) 7
7. Dorofeeva O., Vogt N., Vogt J., Popik M., Rykov A.N., and Vilkov L.V. J. Phys. Chem. A 111 (2007) 6434
8. Shibata S., Jijima K., Tani R., and Nakamura J. Rep. Fac. Sci. Shizuoka Univ. 9 (1974) 33
9. Atavin E.G., and Vilkov L.V. Prib. Tekhn. Eksp. No. 6 (2002) 27
10. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Pittsburgh PA, 2003.
11. Java3D extension. Available from: .
12. DT_NURBS Spline Geometry Subprogram Library, Version 3.5, Boeing Information & Support Service, Carderock Division Naval Surface Warfare Center, CARDEROCKDIV-94/000, 1997.
13. Sipachev V.A. In: Hargittai I. (Ed). Advances in Molecular Structure Research vol. 5 (1999), JAI, Greenwich 263
14. Sipachev V.A. J. Mol. Struct. THEOCHEM 121 (1985) 143
15. Sipachev V.A. Struct. Chem. 11 (2000) 167
16. Sipachev V.A. J. Mol. Struct. 567-568 (2001) 67
17. Gundersen G., Samdal S., and Seip H.M. Least Squares Structural Refinement Program Based on Gas Electron Diffraction Data (1981), University of Oslo, Oslo
18. Marstokk K.-M., and Møllendal H. J. Mol. Struct. 16 (1973) 259
19. Blom C.E., and Bauder A. J. Am. Chem. Soc. 104 (1982) 2993
20. Iijima K., Kato M., and Beagley B. J. Mol. Struct. 295 (1993) 289
21. Vogt J., Mez-Starck B., Vogt N., and Hutter W. J. Mol. Struct. 485-486 (1999) 249
22. Structure of Free Polyatomic Molecules, Landolt-Börnstein, New Series, K. Kuchitsu, N. Vogt, M. Tanimoto (Eds.), vol. II/28B, Springer, Berlin, Heidelberg, New York, 2006, 192 p.
23. Structure of Free Polyatomic Molecules, Landolt-Börnstein, New Series, K. Kuchitsu, N. Vogt, M. Tanimoto (Eds.), vol. II/28C, Springer, Berlin, Heidelberg, New York, 2007, 187 p.