Calculation of 14N and 35CL quadrupole coupling constants on optimized molecular structures of pyrimidine, 2-X- and 5-X-pyrimidine, with X = F, Cl, Br, and CN

Document Type

Article

Publication Date

7-1-2001

Abstract

14N(1,3) quadrupole coupling constants (nqcc's) were calculated on B3P86/6-31G(3d,3p) optimized molecular structures of pyrimidine (PRM), 2-X-PRM, and 5-X-PRM, with X = F, Cl, Br, and CN. For PRM, the root mean square difference between calculated and experimental nqcc's is 6 kHz (0.3%). For 2-F-PRM, the calculated value of -5.254 MHz for (Xbb - Xcc) lies within the rather large uncertainty (≈1%) in the experimental value. Hyperfine structure due to Xaa was unresolved - its calculated value is -0.062 MHz. In the remaining molecules, for which no experimental data are available, nitrogen nqcc's are predicted. In the Cl-PRMs, 35Cl nqcc's are predicted. In the halogen substituted PRMs, differences in nqcc's correlate with differences in carbon-halogen bond lengths. © 2001 Elsevier Science B.V.

Publication Title

Chemical Physics

First Page Number

75

Last Page Number

81

DOI

10.1016/S0301-0104(01)00354-8

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