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. 2022 Sep 28;1272:134196. doi: 10.1016/j.molstruc.2022.134196

Table 1.

Comparison of the title compound's observed and calculated vibrational spectra.

Experimental IR (cm−1) Calculated(cm−1) B3LYP/6-31G(d, p) Assignment
3253 3526 ν (N—H)
2844–2999 3225–3039 ν(C—H) arom; ν(C—H) aliph
1650∼1543 1561–1659 ν(C Created by potrace 1.16, written by Peter Selinger 2001-2019 C), ν (C Created by potrace 1.16, written by Peter Selinger 2001-2019 N) /aromatiques
1381 1309 ν (—P—CH2)
1215 1211 ν (P Created by potrace 1.16, written by Peter Selinger 2001-2019 O)
1039 1056 ν (C—N) aliphatiques
959 968 ν(C—C)aliphatiques
764 768 ν(P—O)
697 744 ν (P—O—C)