Vol 59, No 7 (2020)


Table of Contents


A sensitive and selective fluorescence sensing of bisphenol A based on magnetic Fe3O4@SiO2@QDs@MIPs nanoparticles

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-CoCl2 as Adsorbent

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

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.

Sumitha Celin, Thangadurai ; GNANA RAJ, ALLEN 923-928

Experimental and theoretical investigations on the host-guest interaction of diphenylamine with p-sulfonatocalix[4]arene

Muthu Mareeswaran, Paulpandian 929-938

Molecular electron density and nitrate-phosphate sorption efficiency of zeolite-A: Physico-chemical and DFT analyses

Mir, Jan Mohammad 939-947

Remarks on the modelling of molecular binding forces in the Glue-DNT interaction

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.
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)