Study on molecular structure, Spectral investigations, NBO, NLO, Hirshfeld surface analysis and Homo-Lumo energy of silver complex of 4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

ABSTRACT

Silver complex of 4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (sulfadimethoxine) have been synthesized and characterized by IR, NMR, PL and UV spectroscopy. Silver complex of sulfadimethoxine crystallizes in monoclinic space group P2₁/c with lattice parameters: a = 5.9684(4)Å, b = 11.1694(4)Å, c = 22.4716(4)Å, β = 93.48(1)˚. The bond lengths and bond angles of crystalline data (X-ray data) are compared with theoretical data in gaseous phase (B3LYP data). Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study nature of interactions and their quantitative contributions towards crystal packing. The stability of a molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond (NBO) analysis. The calculated HOMO and LUMO energie shows that charge transfer occurs within a molecule. The atomic charge values from the Mulliken population analysis (MPA) and natural population analysis (NPA) have been measured using the B3LYP method. Furthermore, antimicrobial activity of Silver complex of sulfadimethoxine has been studied by dilution method. NLO properties like the dipole moment, polarizability, first static hyperpolarizability have been calculated to get a better cognizance of the properties of the proposed molecule.

KEYWORDS:

• Ag complex
• antimicrobial activity
• crystal structure
• Hirshfeld surface
• HOMO and LUMO
• MPA
• NBO
• NLO analysis
• NPA
• sulfadimethoxine

Acknowledgments

We are thankful to DST- FIST, New Delhi for funding towards the single crystal diffractometer and Schrodinger software under UGC-DSA facility, at Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India. We are also thankful to Central Salt and Marine Chemicals Research Institute, CSMCRI, Bhavnagar for collecting TGA data. We acknowledge the help received from SICART, Vallabh Vidyanagar for NMR and IR data.