C10H15Br





 





 





 





 





 






Bromine


Nuclear Quadrupole Coupling Constants


in 1-Bromoadamantane


 











 





 








Bromine nqcc's in 1-bromoadamantane have been determined by Legon et al. [1].

 








Calculation of the nqcc's was made here on a structure given by MP2/6-311+G(d,p) optimization with approximate equilibrium CBr (= 1.9642 Å) and CH bond lengths (~ re).  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are shown in Table 2.

 







   








   






Table 1.  Bromine nqcc's in 1-Bromoadamantane (MHz).

 





   

Calc.
Expt. [1]
   






79Br eQq
515.81
503.524(9)
   






81Br eQq
430.94
420.646(9)
   






   








 













Table 2.  MP2/6-311+G(d,p) C-C bond lengths and CCC angles (bridgehead) in 1-X-adamantane, where X = CN, Cl, Br, and I (Å and degrees).  For comparison, in adamantane optimized at the same level of theory, all C-C = 1.5366 Å and CCC = 109.36o.  The complete structure of 1-bromoadamantane is given here in Z-matrix format.
 




X = CN   Cl   Br   I





CC (bridgehead) 1.5447 1.5283 1.5293 1.5309
CCC (bridgehead) 109.27 110.07 110.15 110.17
CC (column) 1.5355 1.5383 1.5397 1.5411
CC (base) 1.5360 1.5362 1.5356 1.5353


 








The rotational constant for the 79Br species calculated on the MP2/6-311+G(d,p) structure is B = 559.80 MHz, the experimental rotational constant is 557.7828(1) MHz [1].

 








 








[1] A.C.Legon, D.J.Millen, A.J.Steel, and A.L.Wallwork, J.Mol.Struct. 245,97(1991).

 

D.Chadwick, A.C.Legon, and D.J.Millen, J.Chem.Soc. A 1116(1968).

1-Fluoroadamantane:  A.C.Legon, J.Tizard, and Z.Kisiel, J.Mol.Struct. 612,83(2002).

 








 








1-Chloroadamantane 1-Iodoadamantane 1-Cyanoadamantane

t-Butyl Chloride t-Butyl Bromide t-Butyl Iododine

t-Butyl Cyanide






 








 








Table of Contents




Molecules/Chlorine




 








 













C10H15Br.html






Last Modified 19 May 2015