Tautomerization, acidity, basicity, and stability of cyanoform: a computational study

BMC Chemistry

Table 5 Second order perturbation energy (E⁽²⁾) in NBO basis for 1 using B3LYP and MP2 methods at 6-311 ++G** basis set

Donor	Type	Acceptor	Type	E⁽²⁾
				B3LYP/6-311 ++G**		MP2/6-311 ++G**
				1	2	1	2
C1–C3	σ	C4–N7	π*	3.53	5.26	4.25	6.14
C1–C3	σ	C5–N8	π*	3.53	4.21	2.63	5.31
C1–C4	σ	C3–N6	π*	3.53	20.34	4.25	5.68
C1–C4	σ	C4–N7	π*	5.69	7.37	9.19	9.62
C1–C4	σ	C5–N8	π*	3.53	4.44	4.25	5.68
C1–C5	σ	C3–N6	π*	3.53	4.21	4.25	5.31
C1–C5	σ	C4–N7	π*	3.53	5.26	4.25	3.42
C1–C5	σ	C5–N8	π*	5.69	7.48	9.91	4.27
C3–N6	π	C1–C3	σ*	5.62		2.64	9.09
C3–N6	π	C1–H1	σ*	2.76		3.58
C4–N7	π	C1–C4	σ*	5.62	6.68	8.60	8.62
C4–N7	π	C1–H1	σ*	2.76		3.85
C4–N7	π	C1–C3	σ*	2.19	3.57	2.65	4.32
C5–N8	π	C1–C5	σ*	5.62	7.36	8.60	9.09
C5–N8	π	C1–H1	σ*	2.76		3.85
C5–N8	π	C1–C3	σ*	2.19	3.34	2.64	4.12
C5–N8	π	C1–C4	σ*	2.19	6.46	2.64	5.21
N6	LP	C1–C3	σ*	12.13	11.67	12.72	12.52
N7	LP	C1–C4	σ*	12.13	31.61	12.72	78.33
N8	LP	C1–C5	σ*	12.13	11.67	12.72	12.52

ISSN: 2661-801X