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Shen, Q. et al.

Shen, Brown, Malona, Cochran, Richardson,

Molecular structure and conformation of chloronitromethane as determined by gas-phase electron diffraction and theoretical calculations.

The molecular structure of chloronitromethane was studied in the gas phase at a nozzle-tip temperature of 373 K. The experimental data were interpreted using a dynamic model where the molecules are undergoing torsional motion governed by a potential function: V = V2/2x(1 - cos 2tau) + V4/2x(1 - cos 4tau) with V2 = 0.81(30) and V4 = 0.12(40) kcal/ mol (tau is the dihedral angle between the C-Cl and N-O bond). The conformer with a zero degree dihedral angle is the most stable conformer. Comparison with results from HF/ MP2/B3LYP 6-311G(d,p) calculations were made. The important geometrical parameter values (for the eclipsed form) obtained from least-squares refinements are the following: r(C-H) = 1.061(18)A, r(C-N) = 1.509 (5)A, r(N-O) = 1.223(1)A, r(C-Cl) = 1.742(2)A, angleClCN = 115.2(7) degrees, angleO4NC = 118.9(10) degrees, angleO5NC = 114.9(16) degrees, and angleClCH 115(4) degrees.[1]

References

Molecular structure and conformation of chloronitromethane as determined by gas-phase electron diffraction and theoretical calculations. Shen, Q., Brown, J.W., Malona, J.A., Cochran, J.C., Richardson, A.D. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. (2006) [Pubmed]

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