Coordination behavior of dinuclear silver complex of sulfamethoxazole with solvent molecule having static rotational disorder: Spectroscopic characterization, crystal structure, Hirshfeld surface and antimicrobial activity

被引：30

作者：

Chavda, Bhavin R. ^{[1
]}

Socha, Bhavesh N. ^{[1
]}

Pandya, Sachin B. ^{[1
]}

Chaudhary, Kaushik P. ^{[1
]}

Padariya, Taruna J. ^{[1
]}

Alalawy, Mohammed Dawood ^{[1
]}

Patel, Maheshkumar K. ^{[2
]}

Dubey, Rahul P. ^{[1
]}

Patel, Urmila H. ^{[1
]}

机构：

[1] Sardar Patel Univ, Dept Phys, Xray Lab, Vallabh Vidyanagar 388120, Gujarat, India

[2] Govt Engn Coll, Godhra, Gujarat, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1228卷

关键词：

Synthesis of complex; Elemental and Spectroscopic analysis; Evaluation of disorder crystal structure; Hirshfeld surface analysis and Antimicrobial activity; CARBONIC-ANHYDRASE INHIBITORS; ANTICANCER; ENERGY; NMR; DFT;

D O I：

10.1016/j.molstruc.2020.129777

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The static rotational disorder in 'humanoid' silver complex of sulfamethoxazole (smx) was synthesized and characterized by elemental, infrared, NMR spectroscopy and for analysis of structure function relation, crystalline powder further crystallized in beta-picoline solvent. The SC-XRD data suggest that asymmetric unit [Ag-2(C10H10N3O3S)(2)(C5H5N)] crystallizes in the orthorhombic space group Pbcn with lattice parameters a = 27.4252(19)angstrom, b = 16.1656(15)angstrom, c = 14.1467(13)angstrom and Z = 8. The structure is unusual, beta-picoline rings have identical static rotational disorder, both the sides of beta-picoline is appearing 53% and 47% occupancy in the structure; bond (Ag-2-N-7) is rotated exactly 180 degrees to create like 'humanoid' geometry, The Ag-1 is located in planner T-shape fashion with bond angle [N-1-Ag-1-N-5 = 177.3(4)] and Ag-2 is located in distorted square planner fashion with geometric index tau(4) = 0.27, both argentophilic interaction Ag-1-Ag-2 are separated with 2.94(14) angstrom distance. Interestingly, disorder solvate molecules are taking part in structure stability via C-H center dot center dot center dot O, C-H-center dot center dot center dot pi and Ag-center dot center dot center dot pi intra and inter molecular interactions. The qualitative and quantitative contribution of disorder was analyzed using Hirshfeld surface (HF) and 2D fingerprint plots analysis. From HF, large Van der Waals or highly active (donor or acceptor) sites are covered by disordered ring on dnorm surface. The contribution of H...H contacts in presence of HUM-1 and HUM-2 is 37.4% and 39.8% respectively. Biological response against Gram(+ve) and Gram(-ve) bacteria strain in the range of 204 - 128 mu g/mL are carried for free ligand and its metal complex. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：9

共 37 条

[1] SYNTHESIS, STRUCTURE, AND SPECTROSCOPIC PROPERTIES OF COPPER(II) COMPOUNDS CONTAINING NITROGEN SULFUR DONOR LIGANDS - THE CRYSTAL AND MOLECULAR-STRUCTURE OF AQUA[1,7-BIS(N-METHYLBENZIMIDAZOL-2'-YL)-2,6-DITHIAHEPTANE]COPPER(II) PERCHLORATE
ADDISON, AW
RAO, TN
REEDIJK, J
VANRIJN, J
VERSCHOOR, GC
[J]. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1984, (07): : 1349 - 1356
[2] Addison P, 2013, TLS-TIMES LIT SUPPL, P7
[3] STRUCTURAL VARIATIONS IN MACROCYCLIC COPPER(II) COMPLEXES - CRYSTAL AND MOLECULAR-STRUCTURE OF CYANO(DIFLUORO-3,3'-(TRIMETHYLENEDINITRILO)BIS(2-BUTANONE "OXIMATO)BORATO)COPPER(II)-METHANOL, [CU(CYCLOPS)CN].CH3OH
ANDERSON, OP
PACKARD, AB
[J]. INORGANIC CHEMISTRY, 1980, 19 (10) : 2941 - 2945
[4] [Anonymous], 2008, SHELXL 97 PROGRAM CR
[5] Molecular structure, DFT studies, Hirshfeld surface analysis, energy frameworks, and molecular docking studies of novel (E)-1-(4-chlorophenyl)-5-methyl-N′-((3-methyl-5-phenoxy-1-phenyl-1H-pyrazol-4-yl) methylene)-1H-1, 2, 3-triazole-4-carbohydrazide
Bhola, Yogesh O.
Socha, Bhavesh N.
Pandya, Sachin B.
Dubey, Rahul P.
Patel, Maheshkumar K.
[J]. MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2019, 692 (01) : 83 - 93
[6] Silver complexes with sulfathiazole and sulfamethoxazole: Synthesis, spectroscopic characterization, crystal structure and antibacterial assays
Bormio Nunes, Julia Helena
Ferraz de Paiva, Raphael Enoque
Cuin, Alexandre
Lustri, Wilton Rogerio
Corbi, Pedro Paulo
[J]. POLYHEDRON, 2015, 85 : 437 - 444
[7] Carta F, 2014, FUTURE MED CHEM, V6, P1149, DOI [10.4155/FMC.14.68, 10.4155/fmc.14.68]
[8] Molecular structure, vibrational spectra, NMR and UV spectral analysis of sulfamethoxazole
Chamundeeswari, S. P. Vijaya
Samuel, E. James Jebaseelan
Sundaraganesan, N.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 118 : 1 - 10
[9] Donald, 2003, BURGERS MED CHEM DRU
[10] 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
Dubey, Rahul P.
Patel, Urmila H.
Patel, Bharatkumar D.
[J]. INORGANIC AND NANO-METAL CHEMISTRY, 2018, 48 (02) : 110 - 119

← 1 2 3 4 →