ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Phenyl acetylene complexes with HF, H2O, and NH3 are investigated with ab initio molecular orbital calculations using the 6-31G Gaussian basis set. HF is found to form a π complex, whereas H2O and NH3 form σ complexes. Observations of experimental spectroscopic shifts are rationalized.
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560330202
