The molecular structure of fluoromalononitrile as determined by gas-phase electron diffraction and ab initio calculations.
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.
Atavin
E G
EG
Department of Chemistry, Omsk State University, 55A prosp. Mira, 644077 Omsk, Russian Federation. Atavin@univer.omsk.su
Dakkouri
M
M
Khristenko
L V
LV
Vilkov
L V
LV
D002244:Carbon / Q000737:chemistry*; D004583:Electrons; D005740:Gases; D006219:Halogens / Q000737:chemistry; D008314:Malonates / Q000737:chemistry*; D008956:Models, Chemical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry*; D016011:Normal Distribution; D011789:Quantum Theory
D005740:Gases; D006219:Halogens; D008314:Malonates; D009570:Nitriles; C503294:fluoromalononitrile; D002244:Carbon