Molecular structure and spectroscopic studies on novel complexes of coumarin-3-carboxylic acid with Ni(II), Co(II), Zn(II) and Mn(II) ions based on density functional theory

2011 ◽  
Vol 84 (1) ◽  
pp. 275-285 ◽  
Author(s):  
B.S. Creaven ◽  
M. Devereux ◽  
I. Georgieva ◽  
D. Karcz ◽  
M. McCann ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Spectroscopic Studies ◽  
Functional Theory

scholarly journals INVESTIGATION OF MOLECULAR STRUCTURE AND EXPERIMENTAL AND THEORETICAL SPECTROSCOPIC STUDIES OF ANTICANCER DRUGS - A REVIEW

2016 ◽  
Vol 38 (2) ◽  
pp. 1124
Author(s):  
Ashraf Sadat Ghasemi ◽  
Mahsan Deilam ◽  
Fereydoun Ashrafi
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Anticancer Drugs ◽  
Density Functional ◽  
Computational Study ◽  
Molecular Geometry ◽  
Dft Method ◽  
Spectroscopic Studies ◽  
Functional Theory ◽  
Vibrational Assignments

In many literatures, both experimental and computational study on molecular structure and spectroscopic assignments of anticancer drugs has been reported. The molecular geometry was obtained from the X-ray structure determination exprimentally and optimized using computational chemistry methods like Density Functional Theory (DFT) method. In this review, we have investigated calculations based on density functional theory at the B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) levels of theory. From the optimized geometry of the molecules, Molecular structure (bond lengths, bond angles and torsion angles) and vibrational assignments have been obtained.

The solvent effect on the photodeprotection of anthraquinone protected carboxylic acid unravelled by time-resolved spectroscopic studies

2019 ◽  
Vol 21 (27) ◽  
pp. 14598-14604 ◽  
Author(s):  
Yan Guo ◽  
Qingqing Song ◽  
Tongyu Xu ◽  
Jiani Ma ◽  
David Lee Phillips
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Carboxylic Acid ◽  
Solvent Effect ◽  
Density Functional ◽  
Spectroscopic Studies ◽  
Functional Theory ◽  
Time Resolved ◽  
Spectroscopy Studies ◽  
Methoxybenzoic Acid

Time-resolved spectroscopy studies coupled with the results from density functional theory (DFT) computations unraveled the photodeprotection reaction mechanism(s) of AQ protected p-methoxybenzoic acid and the solvent effect on the photodeprotection.

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