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Ab initio study of cyanoguanidine isomers

✍ Scribed by A.V. Arbuznikov; L.A. Sheludyakova; E.B. Burgina

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 389 KB
Volume: 240
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00538-f

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✦ Synopsis

An ab initio quantum chemical study of the geometric structure and stability of cyanoguanidine isomers was carried out at the Hartree-Fock and M¢ller-Plesset levels of theory. Two stable separable isomers ('cyanoimine' and 'cyanoamine') are found. This gives evidence in favour of the vibrational spectroscopy data showing the existence of both isomers.

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