scholarly journals Experimental and quantum chemical studies on the structure and vibrational spectra of cearoin (a neoflavonoid)

2017 ◽  
Vol 95 (10) ◽  
pp. 905-915 ◽  
Author(s):  
Shweta ◽  
Eram Khan ◽  
Poonam Tandon ◽  
Purnima Bharti ◽  
Padam Kumar ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Charge Delocalization ◽  
Docking Simulations ◽  
Reactivity Descriptors ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Molecular Electrostatic Potential Surface ◽  
The Stability ◽  
Global And Local

In the present investigation, the natural product cearoin is studied by both experimental and theoretical methods. It is classified as a family of neoflavonoid and is widely used as a local anti-inflammatory, antibiotic, and antiallergic substance. To obtain detailed information about the discussed molecule, a number of experiments have been performed by various techniques including infrared, Raman, and ultraviolet–visible spectroscopy. Quantum chemical calculations were also performed for a clear interpretation and analysis of the results. HOMO–LUMO energy band gap gives a valuable understanding of the reactivity and some of the structural and physical properties of the theme molecule. Molecular electrostatic potential surface, global and local reactivity descriptors are used to study the chemical reactivity of the molecule. Natural bond orbital analysis is followed to figure out the stability of the molecule arising from hyperconjugative interactions and charge delocalization. As cearoin is utilized as an antibiotic material, molecular docking simulations have also been done on bacterial proteins to investigate the ligand–protein interaction.

Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]- Aminobenzoate

2019 ◽  
Vol 41 (1) ◽  
pp. 122-122
Author(s):  
Sana Mazhar Sana Mazhar ◽  
Muhammad Khalid Muhammad Khalid ◽  
Muhammad Nawaz Tahir Muhammad Nawaz Tahir ◽  
Muhammad Haroon Muhammad Haroon ◽  
Tashfeen Akhtar Tashfeen Akhtar ◽  
...  
Keyword(s):  
Density Functional ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
X Ray Diffraction ◽  
Urea Molecule ◽  
Charge Delocalization ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Vibration Wave ◽  
The Stability

In the present work, we synthesized Ethyl-4-[N,N-bis (p-toluene sulfonyl)amino]benzoate crystal and structurally characterized by X-ray diffraction (XRD) method. The optimized geometry and vibration wave numbers of the compound investigated was obtained by performing density functional theory (DFT) computations at the M06-2X level of theory and with the 6-311+G(d,p) basis set. The DFT findings show good agreement with the experimental XRD data. Natural bond orbital (NBO) study was performed at the M06-2X/6-311+G(d,p) level to find the stability due to charge delocalization and hyperconjugative interactions. Charge transfer properties and chemical activities at different sites of the synthesized compound was quantitatively determined by performing frontier molecular orbital (FMO) analysis and molecular electrostatic potential (MEP) surfaces at the M06-2X level of theory with 6-311+G(d,p) basis set. The global reactivity parameters were explored with use of the energy of the FMOs. These descriptors predicted the stability of the investigated molecule by revealing the larger hardness and less softness values. Nonlinear optical (NLO) properties was computed at the M06-2X level of theory and 6-311+G(d,p) basis set combination which is observed larger as compared to the urea molecule indicating the considerable NLO character.

Quantum Chemical Studies of Hole Transfer in Liquid Hexane

2017 ◽  
Vol 137 (7) ◽  
pp. 435-441
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
Quantum Chemical ◽  
Hole Transfer ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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