Publications by authors named "Quang Shen"

2 Publications

  • Page 1 of 1

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

J Phys Chem A 2006 Jun;110(23):7491-5

Department of Chemistry, 13 Oak Drive, Colgate University, Hamilton, New York 13346, USA.

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.
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http://dx.doi.org/10.1021/jp061100fDOI Listing
June 2006

Molecular Structure and Conformation of Dimethyltrisulfane, CH(3)SSSCH(3), As Determined by ab Initio Molecular Orbital Calculations and Gas-Phase Electron Diffraction.

Inorg Chem 1998 Jul;37(15):3895-3898

Department of Chemistry, Colgate University, 13 Oak Drive, Hamilton, New York, and Department of Chemistry, Norwegian University of Science and Technology, NTNU, Rosenborg, N-7034 Trondheim, Norway.

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http://dx.doi.org/10.1021/ic9803208DOI Listing
July 1998
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