Journal of Theoretical Chemistry

Research Article

Vibrational Spectroscopic Investigation and Conformational Analysis of Methacrylamidoantipyrine: A Comparative Density Functional Study

Table 1

Some optimized geometric parameters of MAAP.
ParametersB3LYP/6-31G++(d,p)
Amide-1 Ref. [19]Ref. [20]
Bond lengths ( )   
 C1–C21.4571.426 
 C1–C71.3621.369 
 C1–N201.4001.3941.407
 C2–O31.2321.239 
 C2–N41.4001.395 
 N4–N51.4141.399 
 N4–C91.4201.422 
 N5–C61.4741.452 
 N5–C71.4061.362 
 C7–C81.4941.487 
 C15–C161.508 1.482
 C15–O191.229 1.227
 C15–N201.377 1.359
 C16–C171.506 1.426
 C16–C181.342 1.403
Bond angles (°)   
 C2–C1–N20117.8128.8 
 C7–C1–N20133.0122.0 
 C1–C2–O3128.2132.3 
 C1–C2–N4105.0104.8 
 O3–C2–N4126.7122.9 
 C2–N4–N5109.8109.4 
 C2–N4–C9125.1127.1 
 N4–N5–C6113.1119.6 
 N4–N5–C7106.7107.5 
 C6–N5–C7117.3128.9 
 C1–C7–N5109.3109.2 
 N5–C7–C8119.2121.7 
 C16–C15–O19121.3 122.1
 C16–C15–N20115.9 115.6
 O19–C15–N20122.8 122.3
 C15–C16–C17114.8 116.3
 C15–C16–C18121.7 120.7
 C17–C16–C18123.4 123.0
 C1–N20–C15126.2121.4128.2