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2 and 3 optimized by the PM3(tm) method using Spartan Version 5.0.1 (Wavefunction, Inc.: 18401 Von Karman Ave., Irvine, CA 82715).
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0342739256
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note
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The total NICS value at the center of an aromatic compound (and above) is a sum of paratropic contributions (mostly from C-C(σ) bonds) and diatropic contributions (notably C-C(π) bonds) (Table 1). The paratropic contributions fall off quickly above the ring plane compared to the diatropic values.
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28
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0342304185
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note
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The shielding contributions of 1 and benzene are (signs not reversed) as follows: for 1 total 25.2; individual MO contributions C-H (24.6), rest of the C-H (-0.1), C-C(σ) (-2.6), C-C(π) (2.1), C-O (-0.5), Cr-C (1.2), and Core (0.5); for benzene: total 23.7; C-H (25.7), rest of the C-H (-0.2), C-C(σ) (-3.7), C-C(π) (2.2), and Core (-0.3).
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