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

Quang Shen, Jeffrey W. Brown, John A. Malona, John C. Cochran, Alan D. Richardson

Research output: Contribution to journalArticlepeer-review

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Abstract

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 = V 2x(1 -cos 2τ) + V 4/2x(1 - cos 4τ) with V 2 = 0.81(30) and V 4 = 0.12(40) kcal/mol (τ 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)Å, r(C-N) = 1.509 (5)Å, r(N-O) = 1.223(1)Å, r(C-C1) = 1.742(2)Å, ZClCN = 115.2(7)°, ZO 4NC = 118.9(10)°, ZO 5NC = 114.9(16)°, and ZClCH 115(4)°.

Original languageEnglish
Pages (from-to)7491-7495
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number23
DOIs
StatePublished - Jun 15 2006

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