A theoretical study of nuclear spin coupling constants and hyperfine coupling constants of se-heterocyclics

Comparative calculations by the self-consistent perturbed INDO method on thiophene and by the unrestricted HF INDO method on the 2-thenyl radical show that satisfactory reproduction of nuclear spin coupling constants and hyperfine coupling constants for sulphur heterocyclics can be obtained by considering the sp interaction only.

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NDDO MO calculations: isotropic hyperfine coupling constants and nuclear spin-spin coupling constants

Chemical Physics Letters ◽

10.1016/0009-2614(79)80105-0 ◽

1979 ◽

Vol 68 (1) ◽

pp. 219-221 ◽

Cited By ~ 3

Author(s):

Prem K. Mehrotra ◽

Jayaraman Chandrasekhar ◽

Periakaruppan T. Manoharan ◽

Sankaran Subramanian

Keyword(s):

Nuclear Spin ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Spin Coupling ◽

Mo Calculations ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Spin Coupling Constants ◽

Isotropic Hyperfine Coupling Constants ◽

Spin Spin Coupling

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Theoretical study of the fluorine-fluorine nuclear spin coupling constants. II. Stereochemical dependences

Journal of the American Chemical Society ◽

10.1021/ja00782a006 ◽

1973 ◽

Vol 95 (1) ◽

pp. 31-41 ◽

Cited By ~ 48

Author(s):

K. Hirao ◽

H. Nakatsuji ◽

H. Kato

Keyword(s):

Nuclear Spin ◽

Theoretical Study ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants

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Theoretical study of the fluorine-fluorine nuclear spin coupling constants. I. Importance of orbital and spin dipolar terms

Journal of the American Chemical Society ◽

10.1021/ja00767a004 ◽

1972 ◽

Vol 94 (12) ◽

pp. 4078-4087 ◽

Cited By ~ 40

Author(s):

K. Hirao ◽

H. Nakatsuji ◽

H. Kato ◽

T. Yonezawa

Keyword(s):

Nuclear Spin ◽

Theoretical Study ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants

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Spectroscopiċ investigations of hydrogen bonding interactions in the gas phase. X. Properties of the hydrogen-bonded heterodimer HCN∙ ∙ ∙HF determined from hyperfine coupling and centrifugal distortion effects in its ground-state rotational spectrum

Proceedings of the Royal Society of London Series A - Mathematical and Physical Sciences ◽

10.1098/rspa.1985.0102 ◽

1985 ◽

Vol 401 (1821) ◽

pp. 327-347 ◽

Cited By ~ 46

Keyword(s):

Nuclear Spin ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Spin Coupling ◽

Rotational Spectrum ◽

Centrifugal Distortion ◽

Hyperfine Coupling Constants ◽

Rotational Spectra ◽

Isotopic Species ◽

Centrifugal Distortion Constants

The rotational spectra of six isotopic species of HCN∙ ∙ ∙HF in their vibrational ground states have been observed by pulsed-nozzle, Fourier-transform, microwave spectroscopy and have been analysed to yield the rotational constants B 0 , centrifugal distortion constants D J and various hyperfine coupling constants X i (D), X 3 ( 14 N) and D 4, 5 as follows (subscripts refer to the numbering scheme H (1) C (2) N (3) ∙ ∙ ∙H (4) F (5) ). isotopic species B 0 / MH Z D J /kH Z X i (D)/kH Z X 3 ( 14 N)/MH Z D 4, 5 (H, F)/kH Z HC 15 N∙ ∙ ∙HF 3573 5874(2) 6.97(2) ─ ─ –242(6) HC 15 N∙ ∙ ∙DF 3551.5110 6.83 269(4)( i = 4) ─ ─ HC 14 N∙ ∙ ∙HF 3591.1552 6.99 ─ –4.098(4) –218(6) HC 14 N∙ ∙ ∙DF 3569.6576 6.86 259(2)( i = 4) –4.096(1) ─ DC 15 N∙ ∙ ∙HF 3360.3549 5.85 186(5)( i = 1) ─ –244(4) DC 15 N∙ ∙ ∙DF 3338.0824 5.81 { 181(10) ( i = 1) ─ ─ 283(7) ( i = 4) The B 0 values lead to conclusions about the dimer geometry, the D J values allow the hydrogen bond stretching force constant k σ to be determined and the hyperfine coupling constants provide information about the internal dynamics of the subunits. An analysis of the D nuclear quadrupole coupling and H, F nuclear spin nuclear-spin coupling constants demonstrates that the H—F bond lengthens by 0.14 Å when the heterodimer HCN∙ ∙ ∙HF is formed. (1 Å = 10 –10 m = 10 –1 nm.)

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