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Table 2 Calculated (B3LYP/6‒311 + G (d,p)) relative energies, \(\Delta E_{rel}\)(kcal mol−1) of different side‒chain conformers of HCO‒D‒ser‒D‒ala‒NH2

From: An accurate DFT study within conformational survey of the d-form serine−alanine protected dipeptide

\(\chi\)

0

30

60

90

120

150

180

210

240

270

300

330

360

\(\Delta E_{rel}\)

2.44

7.24

5.07

6.29

6.46

1.07

0.00

3.40

5.99

3.92

2.48

5.90

2.44

  1. The bold values correspond to the three different stable serine side-chain conformers, including gauche (+) (\(\chi\) = + 60°), anti (\(\chi\) = 180°), and gauche (−) (\(\chi\) = − 60°), respectively
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BMC Chemistry

ISSN: 2661-801X

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