Spectroscopic Studies of Distorted Structure Systems in the Vibron Model: Application to Porphyrin and Its Isotopomers

Table 1

Comparison between the observed and calculated frequencies of the fundamental stretching vibrations.

	Ni (OEP)-^15N			Ni (OEP)-meso-d4			Ni (OEP)-methylene-d16
Sym	𝐸^(a)obs	𝐸Calc	Δ	𝐸^(a)obs	𝐸Calc	Δ	𝐸^(a)obs	𝐸Calc	Δ
Cm–H vibrational mode
𝐴1g (ν 1)	3041	3041.93	−0.93	2263	2258.49	4.51	3044	3042.03	1.97
𝐵2g (ν 27)	3041	3040.89	+0.11	2261	2265.38	−4.38	3041	3040.20	0.80
𝐸1u (ν 36)	3041	3040.01	0.99	2262	2262.30	−0.30	3041	3040.92	0.18
Cb–Cb vibrational mode
𝐵1g (ν 2)	1604	1604.04	−0.04	1598	1597.05	0.05	1597	1597.35	−0.35
𝐴1g (ν 11)	1578	1577.96	−0.04	1578	1580.50	−2.50	1567	1568.89	−1.89
𝐸1u (ν 38)	1588	1590.00	−2.00	1586	1587.97	−1.97	1579	1579.05	−0.05

^(a)Observed values taken from [27–29].