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| Table 1. 14N nqcc's in 1-Aza-adamantane (MHz). Calculation was made on molecular structures given by (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) optimization. | ||||||||
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| Calc (1) |
Calc (2) |
Expt. |
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| eQq |
- |
5.334 |
- |
5.345 |
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| Table 2. 1-Aza-adamantane. B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) optimized structure parameters (Å and degrees). | |||||
 | C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 N,1,B5,4,A4,5,D3,0 C,6,B6,1,A5,4,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 C,4,B9,1,A8,6,D7,0 H,10,B10,4,A9,1,D8,0 H,10,B11,4,A10,1,D9,0 C,10,B12,4,A11,1,D10,0 H,13,B13,10,A12,4,D11,0 C,13,B14,10,A13,4,D12,0 H,15,B15,13,A14,10,D13,0 H,15,B16,13,A15,10,D14,0 C,4,B17,1,A16,6,D15,0 H,18,B18,4,A17,1,D16,0 H,18,B19,4,A18,1,D17,0 C,6,B20,1,A19,4,D18,0 H,21,B21,6,A20,1,D19,0 H,21,B22,6,A21,1,D20,0 C,21,B23,6,A22,1,D21,0 H,24,B24,21,A23,6,D22,0 |
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| 6-31G(d,p) | 6-31G(3d,3p) | ||||
| B1=1.09753509 B2=1.09753509 B3=1.53691645 B4=1.09724909 B5=1.46479717 B6=1.46479717 B7=1.09753509 B8=1.09753509 B9=1.53631353 B10=1.09764501 B11=1.09811544 B12=1.53631353 B13=1.09724909 B14=1.53631353 B15=1.09811544 B16=1.09764501 B17=1.53631353 B18=1.09811544 B19=1.09764501 B20=1.46479717 B21=1.09753509 B22=1.09753509 B23=1.53691645 B24=1.09724909 A1=107.28886077 A2=110.55932166 A3=109.85071134 A4=111.75559271 A5=109.52787363 A6=108.26413105 A7=108.26413105 A8=108.53092946 A9=110.36824341 A10=110.06291907 A11=109.00675053 A12=110.21542296 A13=109.45749638 A14=110.06291907 A15=110.36824341 A16=108.53092946 A17=110.06291907 A18=110.36824341 A19=109.52787363 A20=108.26413105 A21=108.26413105 A22=111.75559271 A23=109.85071134 D1=-120.63405293 D2=59.33192408 D3=180. D4=60.06951922 D5=61.92721124 D6=177.93375033 D7=-59.43717174 D8=179.07741667 D9=-63.0946083 D10=57.70756496 D11=-178.0441794 D12=60.58135085 D13=178.61647589 D14=60.78850086 D15=59.43717174 D16=63.0946083 D17=-179.07741667 D18=-60.06951922 D19=-61.92721124 D20=-177.93375033 D21=60.06951922 D22=180. |
B1=1.0961365 B2=1.0961365 B3=1.53450428 B4=1.0959502 B5=1.46383669 B6=1.46383669 B7=1.0961365 B8=1.0961365 B9=1.53456499 B10=1.09632696 B11=1.0967651 B12=1.53456499 B13=1.0959502 B14=1.53456499 B15=1.0967651 B16=1.09632696 B17=1.53456499 B18=1.0967651 B19=1.09632696 B20=1.46383669 B21=1.0961365 B22=1.0961365 B23=1.53450428 B24=1.0959502 A1=107.32655713 A2=110.59948687 A3=109.80410899 A4=111.66598476 A5=109.56414876 A6=108.25140873 A7=108.25140873 A8=108.56146551 A9=110.40249154 A10=110.07254659 A11=108.95370405 A12=110.18521876 A13=109.50552611 A14=110.07254659 A15=110.40249154 A16=108.56146551 A17=110.07254659 A18=110.40249154 A19=109.56414876 A20=108.25140873 A21=108.25140873 A22=111.66598476 A23=109.80410899 D1=-120.7298992 D2=59.38078983 D3=180. D4=60.11417372 D5=61.86707224 D6=177.90458032 D7=-59.48331303 D8=179.18300301 D9=-63.00315772 D10=57.78338581 D11=-178.06369664 D12=60.5875891 D13=178.62586737 D14=60.8120281 D15=59.48331303 D16=63.00315772 D17=-179.18300301 D18=-60.11417372 D19=-61.86707224 D20=-177.90458032 D21=60.11417372 D22=180. |
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| Table 3. 1-Aza-adamantane. Rotational Constants (MHz). Calc = (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) ropt. | ||||
| Calc (1) |
Calc (2) |
Expt. |
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| A |
1744. |
1748. |
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| B |
1732. |
1736. |
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| C |
1732. |
1736. |
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