Medium effect on the equilibrium geometries, vibrational frequencies and solvation energies of sulfanilamide

Halim, Mohammad A.; Shaw, Dawn M.; Poirier, Raymond A.

doi:10.1016/j.theochem.2010.08.027

Cited by 49 publications

(26 citation statements)

References 23 publications

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“…The found bond angles show correspondence with the X-ray data 11 and DFT based calculated bond angles. Natural Bond Orbital (NBO) Analysis: The natural bond orbital (NBO) analysis is a proficient method to study the intra-and inter-molecular bonding, the charge transfer and conjugative interaction between the electron donor and acceptor.…”

Section: Resultssupporting

confidence: 80%

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Khalid¹,

Ali²,

Aslam³

et al. 2017

IJPSR

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N-heterocyclic compounds have extensive biological and pharmaceutical applications. 8-Hydroxyquinoline (8-HQ) also plays a significant role in many fields of life. The excellent biological significance of the 8-HQ prompted us to extend the DFT based studies. The frontier molecular orbitals (FMOs), UV-VIS and solvation model based studies remained unknown. Therefore, we intended to study the natural bond orbital, FMOs, UV-VIS, thermodynamic properties and medium influence on solvation energies, dipole moment, FT-IR and FT-Raman using polarizable continuum model (PCM) and density-based solvation model (SMD). The electronic properties of molecule were calculated by M06-2X/6-31G (d,P) and B3LYP/6-31G (d,p) level of theories. The solvent influence on the geometric parameters, FT-IR and FT-Raman were studied by B3LYP /6-31G(d) method. A good correspondence is found between the optimized parameters and the reported X-ray data. Natural bond orbital reveals that the maximum stabilization energy reached up to 39.64kJ/mol which is responsible for extra stability of the molecule. In solvated 8-HQ, a significant medium effects on FT-IR and FT-Raman intensities is observed. The intensities enhanced from gas to solvent phase. The solvation free energies are found to be -28.710 and -39.456 kJ/mol in PCM and SMD models respectively. FMOs suggested that this molecule contain less hardness and larger softness values. These findings reveal that the molecule might be bioactive.

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Section: Resultssupporting

confidence: 80%

“…vibrational frequency, spectrum) and molecular arrangement as well as play a vital role in the pharmaceutical industry for drug design. 11 As In 1890, W. Ostwald wrote:…”

mentioning

confidence: 99%

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Khalid¹,

Ali²,

Aslam³

et al. 2017

IJPSR

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“…On the other hand, \(N2AC3AN4) and \(N1AC6AC5) angles has decreased from 0.678 to 0.969 and 0.264 to 0.373 in the solution, while \(N2AN1AC6), \(N1AN2AC3), and \(C3AN4AC5) angles increased. Previous researches which are focused on the solvent effects on the geometrical parameters of various structures have also been reported slight changes as in our study [3,[26][27][28][29].…”

Section: Geometry Optimizations and Structural Comparisonsupporting

confidence: 52%

“…Problems concerning phenomena occurring in solution and various influences of solvent on the structural and chemical behavior of solute molecules are of interest to chemistry, biochemistry, and physics [1][2][3]. Solvent effects are considered as pivotal tools for drug design in the pharmaceutical industry because they affect the release, transport and degree of absorption of the drug in the organism [4].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical and experimental study of solvent effects on the structure, vibrational spectra, and tautomerism of 3-amino-1,2,4-triazine

Yurdakul

Tanrıbuyurdu

2013

Journal of Molecular Structure

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Oxotitanium(IV) complexes of some bis‐unsymmetric Schiff bases: Synthesis, structural elucidation and biomedical applications

Uddin

Siddique

Mase

et al. 2019

Applied Organom Chemis

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A number of oxotitanium(IV) complexes of the type TiOL with bisunsymmetric dibasic tetradentate Schiff base (LH 2 ) containing ONNO donor atoms have been synthesized. Mono-Schiff base (OPD-HNP) was prepared by the condensation of 1:3 molar ratio of 2-hydroxy-1-naphthaldehyde (HNP)with o-phenylenediamine (OPD). Dibasic unsymmetric tetradentate diamine Schiff bases were prepared by the reaction of OPD-HNP with 2-hydroxyacetophenone, 2-hydroxypropeophenone, benzoylacetone, acetylacetone and ethylacetoacetate. Further, titanylacetylacetonate was reacted with these ligands to obtain their metal complexes. On the basis of analytical and physiochemical data, the formation of complexes as TiOL was suggested having square pyramidal geometry. Quantum mechanical approach also confirmed this geometry. The assessment of the synthesized ligands and their complexes showed that some behave as good inhibitors of mycelial growth against selected phytopathogic fungi but weak inhibitors against some selected bacteria. A few of them also showed antioxidant properties.

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Medium effect on the equilibrium geometries, vibrational frequencies and solvation energies of sulfanilamide

Cited by 49 publications

References 23 publications

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Theoretical and experimental study of solvent effects on the structure, vibrational spectra, and tautomerism of 3-amino-1,2,4-triazine

Oxotitanium(IV) complexes of some bis‐unsymmetric Schiff bases: Synthesis, structural elucidation and biomedical applications

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