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Geometries and stabilities of various conformers of cyanomethylene and other HC2N isomers

โœ Scribed by K. Aoki; H. Fueno; S. Ikuta; O. Nomura

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
327 KB
Volume
202
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Geometrical structures ofvariousconfonners (l-10) in HCzN were optimized by the QCISD(T) method with the D95" basis set. Relative stabilities of the singlet and triplet conformers were obtained using single-reference and multi-reference SDCI+Q methods with the general contraction scheme of the [ 5s3p2dl f( C and N) / 3s2p 1 d(H) ] basis set. We agree with the qualitative conclusions of Schaefer and Roos that triplet cyanomethylene is bent. The energy difference between the bent ( 1) and the linear (2) triplet conformers is 1.3 kcal/mol at the single-reference SDCI +Q level of theory, in good agreement with Schaefer's estimate (0.8 kcal/mol). At the g-reference SDCI+Q level of theory using the natural orbitals obtained in the single-reference SDCI calculations the energy difference is 2.1 kcal/mol, slightly larger than Schaefer's value. The singlet conformer of a ring structure lies 8.8 kcal/mol above the most stable triplet-bent 1.

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