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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 by W.C Bailey is a Physics and Astronomy article available to read on EtoBox.

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14 N(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 dierence between calculated and experimental nqcc's is 6 kHz (0.3%). For 2-F-PRM, the calculated value of À5:254 MHz for (v bb À v cc ) lies within the rather large uncertainty (%1%) in the experimental value. Hyper®ne structure due to v aa was unresolved ± its calculated value is À0:062 MHz. In the remaining molecules, for which no experimental data are available, nitrogen nqcc's are predicted. In the Cl-PRMs, 35 Cl nqcc's are predicted. In the halogen substituted PRMs, dierences in nqcc's correlate with dierences in carbon±halogen bond lengths.

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Author

W.C Bailey

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2001

Language

EN

Field

Physics and Astronomy (Physical Sciences)