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Table 2 Fukuy index by 3b

From: Synthesis and structural studies of a new class of quaternary ammonium salts, which are derivatives of cage adamanzane type aminal 1, 3, 6, 8-tetraazatricyclo[4.3.1.13,8]undecane (TATU)

Entry

B3LYP/6-31G

B3LYP/6-311G

MPW/6311-G

C-1

0.051

0.056

0.014

C-2

0.053

0.059

0.014

C-3

0.074

0.131

0.005

C-4

0.018

0.284

0.013

C-5

0.077

0.138

0.003

C-8

0.131

0.128

0.006

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BMC Chemistry

ISSN: 2661-801X

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