Table 2 Physicochemical properties of the gas molecules.

From: Molecular dynamics insights into the adsorption mechanism of acidic gases over iron based metal organic frameworks

Gas molecule

Dipole moment (D)

Molecular size (Å)

Partial charges (approx.)

Polarity

H₂S

~ 0.97

~ 3.6 × 3.1 × 3.3

H (δ+), S (δ−)

Polar

SO₂

~ 1.63

~ 4.4 × 3.3 × 3.2

O (δ−), S (δ+)

Polar

CO₂

0

~ 5.4 × 3.3 × 2.2

O (δ−), C (δ+)

Non-polar (linear)

NO₂

~ 0.32

~ 3.5 × 3.2 × 3.1

O (δ−), N (δ+)

Slightly polar