Structure Characterization of [N-Phenylamino(2-boronphenyl)-R-methyl]phosphonic Acid by Vibrational Spectroscopy and Density Functional Theory Calculations

Table 1

Select calculated bond lengths and angles of the [PhN-(2-PhB(OH)₂)-𝑅-Me]PO₃H₂ dimer.

Bond	Bond length [Å]	Bond	Bond length [Å]	Angle	[°]
C1–C2	1.406	P18–O19	1.485	C1–B7–O8	117.1
C2–C3	1.394	P18–O20	1.613	B7–O8–H9	116.5
C3–C4	1.392	P18–O21	1.605	O8–B7–O10	117.2
C4–C5	1.391	O20–H22	0.964	C1–B7–O10	124.9
C5–C6	1.393	O21–H23	0.982	B7–O10–H11	112.7
C6–C1	1.401	C16–N24	1.458	B7--O10--H9^′	114.4
C1–B7	1.575	N24–H25	1.020	B7^′--O^′10--H9	114.4
B7–O8	1.371	N24–C26	1.410
O8–H9	0.979	C26–C27	1.407
H9--O^′10	1.826	C27–C28	1.387
B7–O10	1.382	C28–C29	1.396
O10–H11	0.963	C29–C30	1.389
O10--H9^′	1.826	C30–C31	1.395
C2–C16	1.524	C31–C26	1.402
C16–P18	1.863