(CH3)3C-C≡C-Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in tert-Butylchloroacetylene
	Chlorine nuclear quadrupole coupling constants in (CH3)3C-C≡C-Cl were determined by Bodenseh et al. [1].
	Calculation of the nqcc's was made here on an ropt molecular structure given by MP2/6-311+G(3df,3pd) optimization, and on an this same structure but with empirically corrected approximate equilibrium bond lengths for CC and CCl bonds (~re).  These calculated nqcc's are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.
	Table 1.  Chlorine nqcc's in (CH3)3C-C≡C-Cl (MHz).  Calculation was made on ropt and ~re structures.     Calc /ropt Calc /~re Expt [1]     eQq (35Cl) - 79.39 - 79.64 - 79.5(30) eQq (37Cl) - 62.53 - 62.77 - 65.1(65)
	Table 2.  (CH3)3C-C≡C-Cl  Molecular structure parameters (Å and degrees): ropt and ~re.          ropt        ~re  C  C,1,B1  H,1,B2,2,A1  H,1,B3,2,A2,3,D1,0  H,1,B4,2,A3,3,D2,0  C,2,B5,1,A4,4,D3,0  C,2,B6,1,A5,6,D4,0  H,6,B7,2,A6,1,D5,0  H,6,B8,2,A7,1,D6,0  H,6,B9,2,A8,1,D7,0  H,7,B10,2,A9,1,D8,0  H,7,B11,2,A10,1,D9,0  H,7,B12,2,A11,1,D10,0  C,2,B13,1,A12,7,D11,0  C,14,B14,7,A13,2,D12,0  Cl,15,B15,7,A14,2,D13,0  C               C,1,B1  H,1,B2,2,A1.  H,1,B3,2,A2,3,D1,0  H,1,B4,2,A3,4,D2,0  C,2,B5,1,A4,4,D3,0  C,2,B6,1,A5,6,D4,0  H,6,B7,2,A6,1,D5,0  H,6,B8,2,A7,1,D6,0  H,6,B9,2,A8,1,D7,0  H,7,B10,2,A9,1,D8,0  H,7,B11,2,A10,1,D9,0  H,7,B12,2,A11,1,D10,0  C,2,B13,1,A12,7,D11,0  C,14,B14,1,A13,2,D12,0  Cl,15,B15,1,A14,2,D13,0  B1=1.53213312  B2=1.08933808  B3=1.08933777  B4=1.0910081  B5=1.53213312  B6=1.53213312  B7=1.08933777  B8=1.0910081  B9=1.08933808  B10=1.0910081  B11=1.08933808  B12=1.08933777  B13=1.46392243  B14=1.21725286  B15=1.63604146  A1=110.68344433  A2=110.68345743  A3=109.6248866  A4=109.6621883  A5=109.6621883  A6=110.68345743  A7=109.6248866  A8=110.68344433  A9=109.6248866  A10=110.68344433  A11=110.68345743  A12=109.27957115  A13=143.71420911  A14=155.59256975  D1=120.29568024  D2=-119.8521054  D3=-59.61879784  D4=-120.47083179  D5=179.91037037  D6=-60.23741527  D7=59.61469013  D8=60.23341651  D9=-179.91447808  D10=-59.61879784  D11=-119.76458411  D12=180.  D13=180. B1=1.5295 B2=1.08933816 B3=1.08933786 B4=1.09100818 B5=1.5295 B6=1.5295 B7=1.08933786 B8=1.09100818 B9=1.08933816 B10=1.09100818 B11=1.08933816 B12=1.08933786 B13=1.4646 B14=1.2068 B15=1.6392 A1=110.68344435 A2=110.68345770 A3=109.62488637 A4=109.66218840 A5=109.66218840 A6=110.68345770 A7=109.62488637 A8=110.68344435 A9=109.62488637 A10=110.68344435 A11=110.68345770 A12=109.27957105 A13=143.75855066 A14=155.55750532 D1=120.29568068 D2=119.85221417 D3=-59.61879748 D4=-120.47083203 D5=179.91037049 D6=-60.23741534 D7=59.61468982 D8=60.23341668 D9=-179.91447816 D10=-59.61879748 D11=-119.76458399 D12=-180. D13=-180.
	[1] H.-K.Bodenseh, R.Gegenheimer, J.Mennicke, and W.Zeil, Z.Naturforsch. 22A,523(1967).
	HC≡CCl		CH3C≡CCl		HC≡C-C≡CCl
	FC≡CCl		CF3C≡CCl
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	Molecules/Chlorine
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						Last Modified 5 Jan 2017