Electron localization function (ELF) study on intramolecular delocalization of the electron density in the H2X, H2C{double bond, long}X and XO2 (X = O, S, Se, Te) molecules: Role of the atomic core and lone pair

Journal of Molecular Structure

Volumn 844-845, Issue , 2007, Pages 278-285

  Berski, Slawomir ^a   Gajewski, Grzegorz ^a   Latajka, Zdzislaw ^a  

^a UNIVERSITY OF WROC AW   (Poland)

Author keywords

Ab initio calculations; Chemical bond; Electron localisation function; Selenium compounds; Sulphur compounds; Tellurium compounds

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL BONDS; SELENIUM COMPOUNDS; SULFUR COMPOUNDS; TELLURIUM COMPOUNDS; TOPOLOGY;

ELECTRON LOCALISATION FUNCTIONS; LONE ELECTRON PAIRS; TOPOLOGICAL ANALYSIS; VALENCE SHELLS;

MOLECULAR STRUCTURE;

EID: 35348907970     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.05.024     Document Type: Article

References (30)

1. Popelier P.L.A. Struct. Bond. 115 (2005) 1
2. Bader R.F.W. Atoms in Molecules. A Quantum Theory (1990), Oxford University Press, Oxford
3. Silvi B., and Savin A. Nature 371 (1994) 683
4. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
5. Electron Localizability. Chemical Bonding Analysis in Direct and Momentum Space, Max-Planck-Institut für Chemische Physik fester Stoffe, http://www.cpfs.mpg.de/ELF.
6. Savin A., Silvi B., and Colonna F. Can. J. Chem. 74 (1996) 1088
7. Noury S., Colonna F., Savin A., and Silvi B. J. Mol. Struct. 450 (1998) 59
8. Llusar R., Beltrán A., Andrés J., Fuster F., and Silvi B. J. Phys. Chem. A 105 (2001) 9460
9. Silvi B. Phys. Chem. Chem. Phys. 6 (2004) 256
10. Matito E., Poater J., Duran M., and Sola M. Chem. Phys. Chem. 7 (2006) 111
11. Poater J., Duran M., Sola M., and Silvi B. Chem. Rev. 105 (2005) 3911
12. Gaussian 03, Revision C.02, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., 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, Inc., Wallingford, CT, 2004.
13. Becke A.D. J. Chem. Phys. 98 (1993) 1372
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
16. Godbout N., Salahub D.R., Andzelm J., and Wimmer E. Can. J. Chem. 70 (1992) 560
17. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy.
18. Peterson K.A., Figgen D., Goll E., Stoll H., and Dolg M. J. Chem. Phys. 119 (1993) 11113
19. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
20. Kendall R.A., and Dunning Jr. T.H. J. Chem. Phys. 96 (1992) 6796
21. Noury S., Krokidis X., Fuster F., and Silvi B. Comp. Chem. 23 (1999) 597
22. Jonas V., and Frenking G. Chem. Phys. Lett. 177 (1991) 175
23. Pilmé J., Silvi B., and Alikhani M.E. J. Phys. Chem. A 107 (2003) 4506
24. Gillespie R.J., Noury S., Pilmé J., and Silvi B. Inorg. Chem. 43 (2004) 3248
25. Pilmé J., Silvi B., and Alikhani M.E. J. Phys. Chem. A 109 (2005) 10028
26. Curtiss L.A., McGrath M.P., Blandeau J.-P., Davis N.E., Binning Jr. R.C., and Radom L. J. Chem. Phys. 103 (1995) 6104
27. α = 1.171) and new basis set corresponds to (14s,12p,4d) → [8s,7p,1d] contraction.
28. Kohout M., and Savin A. J. Comp. Chem. 18 (1997) 1431
29. Ahmad W.-Y., and Omar S. J. Chem. Educ. 69 (1992) 791
30. Purser G. J. Chem. Educ. 76 (1999) 1013