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Table 5 AM1 calculations of triazole nitrogens, heat of formation and steric energy in 4-6

From: Regioselectivity of the alkylation of S-substituted 1,2,4-triazoles with dihaloalkanes

 

4

5

6

Charges (Mulliken charges):

N(10)

-0.0998

N(10)

-0.0467

N(10)

-0.1631

N(11)

-0.1586

N(11)

-0.1704

N(11)

-0.0603

C(12)

0.0315

C(12)

0.0401

C(12)

-0.0302

N(13)

-0.1167

N(13)

-0.1102

N(13)

-0.1686

C(14)

-0.2673

C(14)

-0.2920

C(14)

-0.1775

S(15)

0.3333

S(15)

0.2792

S(15)

0.3004

N(27)

-0.1106

N(27)

-0.1577

N(27)

-0.1633

N(28)

-0.1686

N(28)

-0.0500

N(28)

-0.0599

0.0487

C(29)

C(29)

-0.0363

C(29)

-0.0302

N(30)

-0.1025

N(30)

-0.1138

N(30)

-0.1690

C(31)

-0.2605

C(31)

-0.1921

C(31)

-0.1773

S(32)

0.3425

S(32)

0.2906

S(32)

0.3002

Heat of formation (Kcal/Mol)

359.6466

356.9822

349.1808

Steric energy (Kcal/Mol)

37.7514

16.2704

85.3608