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CNDO/2 calculations of the interactions of formamide and imidazole: Another failure of CNDO/2

✍ Scribed by S.F. Abdulnur; R.L. Flurry Jr.

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
195 KB
Volume
36
Category
Article
ISSN
0009-2614

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✦ Synopsis

The interaction energy CPI-VC of the formamidc-imidazole system resulting from the CNDO/Z method exhibits n superfluous minimum at il much smaller separation than the sum of the van dcr Wn;rls radii of the closest atoms, and n low maximum at this latter distance. Yhc relatiocship of the interaction encrgics using CNDOj2 and those using the atomic charges on the two molcculcs is investigated for this system.

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