The molecular structure of fluoromalononitrile as determined by gas-phase electron diffraction and ab initio calculations |
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| Authors: | Atavin E G Dakkouri M Khristenko L V Vilkov L V |
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| Institution: | Department of Chemistry, Omsk State University, 55A prosp. Mira, 644077 Omsk, Russian Federation. Atavin@univer.omsk.su |
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| Abstract: | The molecular structure of fluoromalononitrile was studied by means of gas-phase electron diffraction and quantum mechanical methods using HF/6-31G(d), MP2/6-311++G(2df,2pd) and DFT/B3LYP/6-31G(d), B3PW91/6-31G(d), B3LYP/6-311++G(2df,2pd) and B3PW91/6-311++G(2df,2pd). The r(g) and angle(alpha) structural parameters we obtained from the present analysis are: CC=1.487(5) A, CN=1.157(3) A, CF=1.386(5) A, CH=1.096 A (ass.), angleCCC=106.7(1.0) degrees , angleCCF=108.0(0.7) degrees , angleCCN=177.6(2.0) degrees . Uncertainties in parenthesis are 3sigma. |
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