Vibrational spectroscopy of N'-(Adamantan-2-ylidene)thiophene-2-carbohydrazide, a potential antibacterial agent.
Vibrational states of the newly synthesized molecule N'-(Adamantan-2-ylidene)thiophene-2-carbohydrazide, a potential antibacterial agent, are examined experimentally for the crystalline phase and analyzed based on quantum chemical modelling of the solitary molecule and of the dimer, and assignment of the observed vibrational frequencies is proposed. Modelling of the title molecule dimer is found to describe better the experimentally observed vibration frequencies for the crystalline phase than calculations performed for a solitary molecule. Contributions from adamantane and thiophene parts within the molecule are identified. Additionally, multiple hydrogen bonds have been revealed both experimentally and computationally, inherent in the crystalline phase contrary to a solitary molecule. The spectroscopic findings correlate with the calculated interatomic distances which were found to change in the dimer versus a single molecule and to correspond better to the X-ray analysis data of the title compound in the crystalline phase.
Higher State College of Communication, Minsk, Belarus.
Lev L
LL
Gladkov
B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, Belarus. Electronic address: s.gaponenko@ifanbel.bas-net.by.
Sergey V
SV
Gaponenko
B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, Belarus.
Elena V
EV
Shabunya-Klyachkovskaya
B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk, Belarus.
Anna N
AN
Shimko
Department of Pharmaceutical Chemistry, College of Sciences, King Saud University, Riyadh 11451, Saudi Arabia.
Ebtehal S
ES
Al-Abdullah
Department of Pharmaceutical Chemistry, College of Sciences, King Saud University, Riyadh 11451, Saudi Arabia.
Ali A
AA
El-Emam
D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry*; D006834:Hydrazines / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D014961:X-Ray Diffraction / Q000379:methods
D000900:Anti-Bacterial Agents; D006834:Hydrazines; C019289:carbohydrazide
DFT calculations; Dimers; Infrared spectra; N′-(Adamantan-2-ylidene)thiophene-2-carbohydrazide; Raman spectra