New or Modified since September 2005

 

Visit http://homepage.mac.com/wcbailey/nqcc/ for more recent up-dates.

 
 
31 July 06 Cl nqcc's in Fluoroacetyl Chloride.
 
27 July 06 N and Cl nqcc's in 2-Chloroacetamide.
 
15 July 06 N nqcc's in Cyanomethanimine.
 
14 July 06 N nqcc's in Acrylamide.
 
9 July 06 Br and N nqcc's in trans-3-Bromopropionitrile.
 
9 July 06 Experimental Cl nqcc's in trans-3-Chloropropionitrile.
 
2 July 06 N and Cl nqcc's in trans- and gauche 3-Chloropropionitrile.
 
1 July 06 N and Cl nqcc's in 2-Chloropropionitrile.
 
29 June 06 Nitrogen nqcc's in trans-1-Cyanopropane and gauche-1-Cyanopropane.
 
29 June 06 Nitrogen nqcc's in Formanilide.
 
28 June 06 Nitrogen nqcc's in N-Methylpropionamide.
 
24 June 06 75As nqcc's in Arsabenzene.
 
20 June 06 N and Cl nqcc's in 2- and 4-Chlorobenzonitrile.
 
20 June 06 N and Cl nqcc's in 3-Chlorobenzonitrile.
 
16 June 06 Br nqcc's in 2-Bromopropane.
 
16 June 06 33S nqcc's in Disulfur Monoxide.
 
4 June 06 Chlorine.  Recalibration of B1LYP/TZV(3df,3p) model for calculation of the nqcc's with most recent nqcc's for chloroform.
 
2 June 06 Nitrogen nqcc's in Cyclopropyl Cyanide.
 
1 June 06 Chlorine nqcc's in Cyclopropyl Chloride and 1,1-Dichlorocyclopropane.  Modified.  Calculation on MP2/6-311+G(2d,p) ropt structure.
 
29 May 06 Nitrogen nqcc's in CH2NH.  Modified.  Calculation on re structure of Margulès et al.
 
28 May 06 Nitrogen nqcc's in N-Cyanomethanimine.
 
12 May 06 Calculated S-33 nqcc's in Hydrogen Trisulfide, cis and trans.
 
11 May 06 Bromine nqcc's in Cyclohexyl Bromide, axial and equatorial.
 
10 May 06 Chlorine nqcc's in ClPO.
 
10 May 06 Chlorine nqcc's in Phosphenic Chloride.
 
9 May 06 Nitrogen nqcc's in alpha-Fluoroacetamide.
 
4 May 06 Cl nqcc's in Cyclohexyl Chloride, axial and equatorial.
 
1 May 06 Calculated 7Li nqcc's in Lithium Monomethyl.
 
24 April 06 Chloroform, modified.  New experimental chlorine nqcc's.
 
23 April 06 S-33 nqcc's in Disulfane.
 
18 April 06 Methylthiirane and Dimethyl Disulfide. Modified, Øz,n and Øy,bi.
 
17 April 06 Calculated S-33 nqcc's in 1,2-Dithiin.
 
13 April 06 Dimethylsulfoxide.  Modified, calculation on both the rs structure of Feder et al. and of Typke.
 
12 April 06 Calculated S-33 nqcc's in Thio-thionylfluoride.
 
12 April 06 S-33 nqcc's in t-2,3-Dimethylthiirane.
 
11 April 06 S-33 nqcc's in 2,2-Dimethylthiirane.
 
10 April 06 S-33 nqcc's in Methylthiirane.
 
6 April 06 S-33 nqcc's in Dimethyl Disulfide.
 
5 April 06 HNNN, modified.  Calculation on the ro structure of Shen and Durig (2003).
 
4 April 06 Cl nqcc's in (E)-Chloroacetaldehyde Oxime.
 
3 April 06 Calculated Cl nqcc's in Germanium Dichloride.
 
1 April 06 N nqcc's in 1,2-Dicyanocyclobutene.
 
30 March 06 Cl nqcc's in SiCl2.  Modified.  Calculation on the equilibrium molecular structure of Fujitake and Hirota (1994).
 
29 March 06 Br nqcc's in Silicon Monobromide Ion.
 
28 March 06 Calculated N nqcc's in trans-Diazene.
 
27 March 06 Cl nqcc's in 1,1-Dichloroethane.
 
27 March 06 Cl nqcc's in gauche-1,2-dichloroethane.
 
26 March 06 Cl nqcc's in Dichlorofluoromethane.
 
25 March 06 1-Asabicyclo[2.2.2.]octane.  Modified.  Calculation on substitution structure of Consalvo and Stahl (1998).
 
21 March 06 Vinyl Bromide.  Calculation on each of several structures of Zvereva-Loëte et al.
 
20 March 06 FClO2.  Modified.  Expt nqcc's of Müller (2000).
 
19 March 06 N nqcc's in Propynyl Isocyanide.
 
18 March 06 N nqcc's in n-Butyl Cyanide anti-anti, anti-gauche, gauche-anti.
 
16 March 06 Pyrrolidine.  Modified.  Calculation of the N nqcc's on the ro structures of Velino et al.
 
14 March 06 Cl nqcc's in Chlorodimethylsilane.
 
14 March 06 1,4-Chlorofluorobenzene.  Expt. data.
 
8 March 06 Br nqcc's in 2-Bromoethanol.
 
5 March 06 N nqcc's in 3-Cyanocyclopropene.
 
2 March 06 Cl nqcc's in Cyclobutyl Chloride.
 
2 March 06 N nqcc's in 1-Asabicyclo[2.2.2.]octane.
 
27 Feb 06 Cl nqcc's in 1-Chlorobicyclo[1.1.1.]pentane.
 
26 Feb 06 Calculated B and Cl nqcc's in 1-Chloroborepin.
 
26 Feb 06 Calculated B nqcc's in Borepin.
 
25 Feb 06 Cl and Ga nqcc's calculated in GaCl3.
 
25 Feb 06 Calculated nqcc's for D in Phosphorus Trideuteride.
 
23 Feb 06 Calculated N nqcc's in Glycine.
 
22 Feb 06 Methyl Cyanate.  Calculated N nqcc's.
 
22 Feb 06 N nqcc's in Piperazine.  Calculated nqcc's, ab initio structures.
 
21 Feb 06 N nqcc's in Morpholine.  Calculation on the ro structure of Indris, et al.
 
17 Feb 06 Cl nqcc's in 2-Chloropropan-1-ol (g-ga) and (g'-gg).
 
17 Feb 06 Cl nqcc's in 1-Chloropropan-2-ol (h-gg).
 
16 Feb 06 Cl nqcc's in 1-Chloropropan-2-ol (m-ga).
 
14 Feb 06 Calculated Cl nqcc's in t-1-Chloro-2-fluoroethylene.
 
14 Feb 06 Calculated Cl nqcc's in 1,1-Dichloro-2,2-Difluoroethylene.
 
14 Feb 06 Cl nqcc's in Chlorotrifluoroethylene.
 
13 Feb 06 Cl nqcc's in 1-Chloro-1-Fluoroethylene.
 
12 Feb 06 N and Br nqcc's in BrCN.  Calculation on the ro,  rs,  rm, and re molecular structures of Tamassia et al.
 
12 Feb 06 Cl nqcc's in 2-Chloro-1,1,1,2-tetrafluoroethane.
 
30 Jan 06 Arsenic calibration.  Vinylarsine.  AsCl3, AsD3, AsP, and AsH2, all modified.
 
25 Jan 06 Br nqcc's in Silyl Bromide.  Modified.  Calculation on equilibrium structure of Demaison et al. (1997).
 
24 Jan 06 Thiirane.  ro structure and nqcc's of Hirao et al. (2001).
 
24 Jan 06 NNH+ and HNCCN+.  Update, Gottlieb et al. (2000) expt nqcc's.
 
23 Jan 06 Nitrogen nqcc's in 2-azetidinone.
 
22 Jan 06 Chlorine nqcc's in (Chloromethyl)oxirane.
 
22 Jan 06 Chlorine nqcc's in (Chloromethyl)cyclopropane.
 
16 Jan 06 Nitrogen nqcc's in Quinoline and Isoquinoline.
 
14 Jan 06 Nitrogen nqcc's in Propionamide.
 
12 Jan 06 Nitrogen nqcc's in Formamide.  Calculation on ab initio structures.
 
11 Jan 06 Nitrogen nqcc's in N-Acetylglycine.
 
7 Jan 06 Chlorine nqcc's in 2-Chloroethyl ethyl sulfide.
 
3 Jan 06 Nitrogen nqcc's in Dimethylamine.  Modified.  Ab initio structures.
 
1 Jan 06 Nitrogen and Deuterium nqcc's in Morpholine.
 
30 Dec 05 Nitrogen and Deuterium nqcc's in Ketenimine.
 
29 Dec 05 Nitrogen and Deuterium nqcc's in Piperidine.
 
25 Dec 05 Nitrogen nqcc's in Acetamide.
 
23 Dec 05 Nitrogen nqcc's in N-Methylacetamide.
 
16 Dec 05 Oxygen nqcc's in Protonated Carbon Monoxide.
 
15 Dec 05 Cl and Br nqcc's in Bromochlorofluoromethane.
 
11 Dec 05 Nitrogen nqcc's in Pyrrolidine (Tetrahydropyrrole).
 
9 Dec 05 Bromine nqcc's in 1-Bromo-1-Fluoroethane.
 
28 Nov 05 Nitrogen nqcc's in 1-Cyano-3-fluoro-but-1-ene.
 
27 Nov 05 Nitrogen nqcc's in N-Ethylformamide.
 
22 Nov 05 Software
 
20 Nov 05 Chlorine nqcc's in 2-Chloroethanol.
 
19 Nov 05 Chlorine nqcc's in Oxiranecarbochlorine.
 
19 Nov 05 Nitrogen nqcc's in Hydrazine.
 
17 Nov 05 Chlorine nqcc's in 1-Chloro-1-Fluoroethane.
 
17 Nov 05 Nitrogen nqcc's in Urea.
 
16 Nov 05 Nitrogen nqcc's in Isobutylnitrile.
 
15 Nov 05 Oxiranecarbonitrile   Calculation of N nqcc's on MP2/6-311+G(d,p) optimized structure.
 
24 Oct 05 Methyl Hypochlorite.  Calculation of Cl nqcc's on MP2/cc-pVTZ optimized structure.
 
23 Oct 05 2,2-Chlorofluoropropane.  Re-calculation of Cl nqcc's, corrected molecular geometry.
 
20 Oct 05 N-Methylpyrrole.  Poster paper, "Calculation of 14N Quadrupole Coupling Constants on Optimized Molecular Structures of N-Methylpyrrole"  Molecular Quantum Mechanics, An International Conference, University of Washington, July 2001.  Poster PDF.
 
20 Oct 05 Oxazole.  Calculation of N nqcc's on "best" molecular structure of Kumar et al.
 
14 Oct 05 As and D nqcc's in Arsenic Trideuteride.
 
12 Oct 05 N nqcc's in Iminosulfur Oxydifluoride.
 
12 Oct 05 2H-Azirine.  N nqcc's calculated on B3LYP/6-31G(3d,3p) optimized molecular structure.
 
10 Oct 05 Nitrogen nqcc's in Thiohydroxylamine.
 
7 Oct 05 Dimethylamine.  Calculation of nitrogen nqcc's on B3P86/ and MP2/6-311+G(3d,3p) optimized molecular structure.
 
3 Oct 05 Vinyl Isocyanide and Ethyl Isocyanide.  Calculation of nitrogen nqcc's on B3P86/6-31G(3d,3p) optimized molecular structure.
 
28 Sept 05 2-Chloroacrylonitrile.  Correction.  Calc. Xbb(37Cl) = + 0.04 MHz, not negative as was previously entered.
 
27 Sept 05 Bromobenzene.  PBE1PBE/6-31G(3d,3p) optimization.
 
27 Sept 05 Methyl Thiocyanate.  Modified.
 
22 Sept 05 My Publications.  Full text PDF files.
 
12 Sept 05 t-Butyl Bromide.  Modified.  Calculation on PBE1PBE/6-31G(3d,3p) optimized molecular structure.
 
10 Sept 05 Br nqcc's in Bromoacetyl Fluoride.
 
9 Sept 05 Cl and Br nqcc's in Bromoacetyl Chloride.
 
6 Sept 05 ClCN, modified.  Chlorine nqcc's of Varadwaj et al. (2005).