ISSN:
0360-6376
Keywords:
Physics
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Nonempirical LCAO MO SCF computations (in the ΔSCF formalism) were performed on the ground and core-hole states of a range of nitrogen-containing model systems which encompass most of the common functionalities of interest in the study of polymers. The data complement those previously presented on oxygen functionalities and show that for specific functionalities (e.g. nitrate esters and nitriles) substituent effects can be substantially different than normally anticipated on the basis of a simple additivity model. A comparison was drawn in appropriate cases with experimental data on simple model systems and polymers.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/pol.1981.170190807