A Theoretical Investigation on the Conformation and the Interaction of CHF2OCF2CHF2 (Desflurane II) with one Water Molecule

Dipankar Sutradhar1, Therese Zeegers-Huyskens2, Asit K. Chandra1

1Department of Chemistry, North-Eastern Hill University, Shillong 793022, India

2Department of Chemistry, University of Leuven, 200F Celestijnenlaan, 3001 Heverlee, Belgium

S.I.1 Hyperconjugation energies (HYPE in kcal mol-1) from O2, F6, F7, F8, F11 and F12 lone pairs to various σ* orbitals in the SC1 and SC2 conformers of CHF2OCF2CHF2 calculated at the M062X/6-311++G(d,p) level.

HYPE / SC1 / SC2
LPO2 → σ*(C1F6) / 9.07 / 9.01
LPO2 → σ*(C3F8) / 18.02 / 18.37
LPO2 → σ*(C3C4) / 2.39 / 2.52
LPO2 → σ*(C3F9) / 18.35 / 19.76
LPF6 → σ*(C1O2) / 14.28 / 14.28
LPF6 → σ*(C1F7) / 17.38 / 17.35
LPF7 → σ*(C1O2) / 14.64 / 14.78
LPF7 → σ*(C1F6) / 16.94 / 17.06
LPF8 → σ*(O2C3) / 14.47 / 14.24
LPF8 → σ*(C3C4) / 7.99 / 7.83
LPF9 → σ*(C3F9) / 16.59 / 17.17
LPF9 → σ*(O2C3) / 14.61 / 13.77
LPF9 → σ*(C3C4) / 8.49 / 7.59
LPF9 → σ*(C3F8) / 17.31 / 16.44
LPF11 → σ*(C3C4) / 8.62 / 8.66
LPF11 → σ*(C4F12) / 17.72 / 17.71
LPF12 → σ*(C3C4) / 8.39 / 8.63
LPF12 → σ*(C4F11) / 17.47 / 17.64
Σ HYPE / 242.73 / 242.81

S.I.2 Variation of the intramolecular distances (Å) in the complexes between desflurane II and water calculated at the M062X/6-311++G(d,p) level.

SC1 / SC1-h5 / SC1-h10 / SC2 / SC2-h5 / SC2-h10
r(C1O2) / 1.3893 / 1.3980 / 1.3794 / 1.3897 / 1.3983 / 1.3861
r(C1F6) / 1.3322 / 1.3345 / 1.3312 / 1.3321 / 1.3344 / 1.3336
r(C1F7) / 1.3404 / 1.3431 / 1.3537 / 1.3392 / 1.3418 / 1.3404
r(O2C3) / 1.3618 / 1.3542 / 1.3692 / 1.3551 / 1.3477 / 1.3583
r(C3C4) / 1.5305 / 1.5305 / 1.5301 / 1.5300 / 1.5305 / 1.5303
r(C3F8) / 1.3477 / 1.3492 / 1.3463 / 1.3486 / 1.3494 / 1.3460
r(C3F9) / 1.3453 / 1.3514 / 1.3462 / 1.3528 / 1.3597 / 1.3593
r(C4F11) / 1.3430 / 1.3429 / 1.3464 / 1.3425 / 1.3428 / 1.3462
r(C4F12) / 1.3446 / 1.3465 / 1.3478 / 1.3432 / 1.3435 / 1.3467