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An ab initio SCF-MO study of the hydrogen-bonded complexes formed between cyanoacetylene HCCCN and HF/HCl/HBr

✍ Scribed by Alan Hinchliffe

Book ID
119116550
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
357 KB
Volume
135
Category
Article
ISSN
0166-1280

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An ab initio SCF-MO study of the weakly
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Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R,(X... H) and De(X...H) values are given, and in either case the complexes OC...HF and DC...HCl are more stable than the corresponding CO...HX complexes. The changes on electronic distribution on complex formation are

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L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbuti