Application of group theory- Infrared and Raman Activity

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Presentation transcript:

Application of group theory- Infrared and Raman Activity by Dr.D.UTHRA Head Department of Physics DG Vaishnav College Chennai-106

Application of character table to find the IR and Raman activity of the given moiety

For the molecule or moiety in general, by analysing the symmetry operations it undergoes, find the point group it belongs to The character table of that point group can be used to find the IR and Raman activity and inactivity of various species of the point group of the moiety under study

Condition for IR activity For proper rotations ∑R (1+2cosθ) χi (R) ≠ 0 (Active) = 0 (Inactive) Other than proper rotations ∑R (-1+2cosθ) χi (R) ≠ 0 (Active) =0 (Inactive) where, R - symmetry operation θ - angle of rotation for R χi (R) - from the character table

Condition for Raman activity For proper rotations ∑R 2cosθ (1+2cosθ) χi (R) ≠ 0 (Active) = 0 (Inactive) Other than proper rotations ∑R 2cosθ (-1+2cosθ) χi (R) ≠ 0 (Active) = 0 (Inactive) where, R - symmetry operation θ - angle of rotation for R χi (R) - from the character table

For an XY2 bent molecule XY2 bent molecule belongs to C2v point group 1 A2 -1 B1 B2 NR 3 Θ(in degrees) 180 2cosθ 2 -2 (1+2cosθ) - (-1+2cosθ)

To find IR activity A1 species : 3*1 + -1*1 + 1*1 + 1*1 = 4 ≠ 0 ( IR Active) A2 species : 3*1 + -1*1 + 1*-1 + 1*-1 = 0 ( IR Inactive) B1 species : 3*1 + -1*-1 + 1*1 + 1*-1 = 4 ≠ 0 ( IR Active) B2 species : 3*1 + -1*-1 + 1*-1 + 1*1 = 4 ≠ 0 ( IR Active) Note: There are no vibration present in B1 species for a XY2 bent molecule, though that mode is IR active

To find Raman activity All modes of vibration are Raman active A1 species : 2*3*1 + -2*-1*1 + 2*1*1 + 2*1*1 = 12 ≠ 0 A2 species : 2*3*1 + -2*-1*1 + 2*1*-1 + 2*1*-1 = 4 ≠ 0 B1 species : 2*3*1 + -2*-1*-1 + 2*1*1 + 2*1*-1 = 4 ≠ 0 B2 species : 2*3*1 + -2*-1*-1 + 2*1*-1 + 2*1*1 = 4 ≠ 0 All modes of vibration are Raman active Note: There are no vibration present in A2 and B1 species for a XY2 bent molecule, though those modes are Raman active

Activity of a XY3 pyramidal molecule molecule belongs to C3v point group C3v E 2C3 3σv A1 1 A2 -1 2 NR 4 Θ(in degrees) 120 2cosθ (1+2cosθ) 3 - (-1+2cosθ)

To find IR activity A1 species : 3*1 + 0*1*2 +1*1*3 = 6 ≠ 0 ( IR Active) A2 species : 3*1 + 0*-1*2 +1*-1*3 = 0 ( IR Inactive) E species : 3*2 + 0*-1*2 + 1*0*3 = 6 ≠ 0 ( IR Active)

To find Raman activity A1 species : 2*3*1 + -1*0*1*2 + 2*1*1*3 = 12 ≠ 0 (Active) A2 species : 2*3*1 + -1*0*-1*2 + 2*1*-1*3 = 0 (Inactive) E species : 2*3*2 + -1*0*-1*2 + 2*1*0*3 = 12 ≠ 0 (Active)

Try for many other molecules! Enjoy group theory!! C u in next presentation!!! -uthra mam