Effects of chain substitution on the structures and properties of polyphosphinoborane

Macromolecules

Volumn 37, Issue 13, 2004, Pages 5040-5046

  Jacquemin, Denis ^a,b   Wathelet, Valérie ^a   Perpète, Eric A ^a,b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b FUND FOR SCIENTIFIC RESEARCH   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN SUBSTITUTION; DIPOLE MOMENT; DYNAMIC ELECTRON CORRELATION EFFECTS; EXCITATION ENERGIES; SIDE GROUP SUBSTITUTIONS; THREE DIMENSIONAL STRUCTURE;

COMPUTATIONAL METHODS; CONFORMATIONS; CRYSTAL STRUCTURE; ELECTRON TRANSITIONS; GROUND STATE; OLIGOMERS; PROBABILITY DENSITY FUNCTION;

METALLORGANIC POLYMERS;

EID: 3142603322     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma049336+     Document Type: Article

References (23)

1. Dorn, H.; Singh, R. A.; Mlassey, J. A.; Lough, A. J.; Manners, I. Angew. Chem., Int. Ed. 1999, 38, 3321-3323.
2. Dorn, H.; Singh, R. A.; Massey, J.; Nelson, J. M.; Jaska, C. A.; Lough, A.; Manners, I. J. Am. Chem. Soc. 2000, 122, 6669-6678.
3. Dorn, H.; Rodezno, J. M.: Brunnhofer, B.; Rivard, E.; Massey, J. A.; Manners, I. Macromolecules 2003, 36, 291-297.
4. Denis, J. M.; Forintos, H.; Szelke, H.; Toupet, L.; Phanm, T. N.; Madec, P. J.; Gaumont, A. C. Chem. Commun. 2003, 5, 54-65.
5. Jacquemin, D.; Lambert., C.; Perpète, E. A. Macromolecules 2004, 37, 1009-1015.
6. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrezewski, V. G.; Montgomnery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Repolgle, E. S.; Pople, J. A. GAUSSI-AN98, Revision A.11; Gaussian Inc.: Pittsburgh, PA, 1998.
7. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439.
8. Sigfridsson, E.; Ryde, U. J. Comput. Chem. 1998, 19, 377-395.
9. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997-1000.
10. Cavillot, V.; Champagne, B. Chem. Phys. Lett. 2002, 354. 449-457.
11. In the dimer, there is only one chiral center. Nevertheless, using the appropriate starting geometries, one can mimic the iso- and syndiotactic configurations.
12. These values are based on MP2/6-311G* calculations.
13. These minima are referred to as HTT in the following for helical-trans-transoid.
14. iBu-PPB chains with the HEL(A+) or HEL(B-) conformation could be obtained. Numerous procedures have been tested in order to optimize these compounds. However, in every case, the mnolecules go back to HEL(A-) or HEL(B+). Subsequently, no minimum in the potential energy surface corresponding to HEL(A+) and HEL-(B-) could be identified.
15. The distances between the Ph groups are close to 3.5 Å and the rings are almost perfectly parallel (deviation is only ∼10°), which is the frame of a typical π-π interaction.
16. However, as we consider dimers, this might be a chain-end effect.
17. A striking exception is HTT(A) vs HTT(B) of Me-PPB.
18. Jaska, C. A.; Temple, K.; Lough, A. J.; Manners, I. J. Am. Chem. Soc. 2003, 125, 9424-9434.
19. Based on MP2/6-31+G*//MP2/6-31G* calculations.
20. Lorentzon, J.; Malmqvist, P. A.; Fülscher, M.; Roos, B. O. Theor. Chim. Acta 1995, 91, 91-108.
21. Packer, M. K.; Dalskov, E. K.; Enevoldsen, T.; Jensen, H. J.; Oddershede, J. J. Chem. Phys. 1996, 105, 5886-5900.
22. Del Bene, J. E.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 6051-6060.
23. Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 1999, 111, 2889-2899.