Source

This study

Theoretical prediction

Type

at HF/6-31G^*/1.0613 (SF)

∆47-exp-G^a (˚C)

∆63-c

y-G-T-c

∆63-a^b

y-G-T-a

T (˚C)

∆47-exp-D^c

∆63-c

y-D-T-c

∆63-a

y-D-T-a

0.770(1)

0.758

0.012

0.761

0.009

0

-

0.763

-

0.766

-

-

-

-

-

-

10

0.677

0.717

−0.040

0.720

−0.043

0.669(23)

0.661

0.008

0.665

0.004

20

0.660

0.673

−0.013

0.677

−0.017

-

-

-

-

-

25

0.640

0.653

−0.013

0.657

−0.017

0.624(33)

0.622

0.002

0.626

−0.002

30

0.624

0.633

−0.009

0.638

−0.014

-

-

-

-

-

40

0.586

0.596

−0.010

0.601

−0.015

0.550(50)

0.561

-0.011

0.566

−0.016

50

0.549

0.561

−0.012

0.566

−0.017

-

-

-

-

-

100

-

0.419

-

0.424

-