ISSN:
0021-8383
Schlagwort(e):
Chemistry
;
Organic Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Assignment of the Vibrational Spectra of Organic Molecules by MNDO CalculationsWavenumbers and intensities of the molecular vibrations can be calculated by the semi-empirical SCF-MO method, MNDO. The calculated normal coordinates show the displacements of the atoms in the course of the vibration and provide the assignment of mode and symmetry of the vibrations. This will be shown for the following examples: acetylene, ethylene, substituted and deuterated ethylenes, acetonitrile as well as for EDA complexes. We found a good qualitative agreement between calculated and experimentally observed IR-data.
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/prac.19863280112