Vol 59, No 7 (2020)

Vol 59, No 7 (2020)

INDIAN JOURNAL OF CHEMISTRY- SECTION A

Table of Contents

Articles

A sensitive and selective fluorescence sensing of bisphenol A based on magnetic Fe₃O₄@SiO₂@QDs@MIPs nanoparticles	PDF
Wang, Zhihua ; Zhang, Bing ; Zhang, Yafang ; Wei, Xiaolong	887-894

Synthesis and spectral studies of coumarin derivatives as fluorescent probes for Fe³⁺	PDF
Jun, Zhang ; Zongwen, Pang ; Chuan, Dong	895-903

Kinetics, Isotherms and Thermodynamic Modeling of Reactive Blue 52 and Reactive Orange 107 dyes from Aqueous Solution Using PANI-CoCl₂as Adsorbent	PDF
THIYAGARAJAN, VIMALA ; Lingeswari, U D	904-913

Application of adsorptive stripping differential pulse voltammetry with chemometrics in the determination of ascorbic acid, rutin and quercetin in the food and health products	PDF
Zhang, Yue ; Li, Fan ; Zuo, Junhui ; Ni, Yongnian ; Qiu, Ping	914-922

Luminescence quenching of tris (4,4’- dimethyl- 2,2’-bipyridyl) ruthenium (II) complex with quinones in aprotic polar medium.	PDF
Sumitha Celin, Thangadurai ; GNANA RAJ, ALLEN	923-928

Experimental and theoretical investigations on the host-guest interaction of diphenylamine with p-sulfonatocalix[4]arene	PDF
Muthu Mareeswaran, Paulpandian	929-938

Molecular electron density and nitrate-phosphate sorption efficiency of zeolite-A: Physico-chemical and DFT analyses	PDF
Mir, Jan Mohammad	939-947

Remarks on the modelling of molecular binding forces in the Glue-DNT interaction	PDF
Tseki, Potlaki Foster; Rwexwana, Andisiwe ; Mostert, Frikkie J	948-951

DFT investigation of pachypodol for exploring anti-oxidant action – Performance of B3LYP and M06-2X

Anti-oxidant mechanism of the pachypodol is computed with the aid of density functional theory (DFT) in the light of B3LYP (B3, Lee-Yang-Parr correlation function) and M06-2X (highly parameterized, exchange correlation function) using 6-311G(d,p) basis set in the Gaussian 09 software package. This investigation aims to prove the better reaction enthalpies among hydrogen atom transfer (HAT), sequential proton-loss electron-transfer (SPLET) and single electron transfer-proton transfer (SET-PT) in gas and solvent phases with both the level of theories (B3LYP and M06-2X). The result shows that the preferred anti-oxidant mechanism is found to be HAT in both gas and solvent phases. The analysis of bond dissociation enthalpy (BDE) has been carried out in gas and solvent phases. Molecular descriptors are analyzed and computed in the light of both the level of theories. The radical scavenging of pachypodol is well established with B3LYP theory, since it yields appreciable results with respect to BDE, IP and PDE than M06-2X level of theory. Preferred electrophilic and nucleophilic sites of pachypodol are analyzed using MEP. The weak and strong intramolecular bonds are examined with the aid of NBO.

PDF

Sadasivam, K

952-961

Calculation of thermodynamic properties of the most important forty-seven different solvents for create a information data bank by semi-empirical quantum methods used determination of theoretical pKa	PDF
İslamoğlu, Fatih ; Erdoğan, Naciye	962-974

Indian Journal of Chemistry -Section A (IJCA)