Indian Journal of Chemistry

Sect. A: Inorganic, Bio-inorganic, Physical, Theoretical & Analytical

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CODEN: ICACEC; ISSN: 0376-4710 (Print), 0975-0975 (Online)

 

 

 

 

 

VOLUME 53A

NUMBER 10

OCTOBER 2014

 

CONTENTS

 

 

1307

 

Information and complexity measures for the ring-shaped modified Kratzer potential

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

W A Yahya, K J Oyewumi & K D Sen*

 

 

 

The trends in the variation of the Fisher information measure, Shannon entropy, Renyi entropy, Tsallis entropy and Fisher-Shannon complexity of the ring-shaped modified Kratzer potential are investigated.

 

 

 

 

1317

 

Predicting manoid molecules, a novel class of compounds

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

B M Deb*, Debasish Mondal & S P Bhattacharyya

 

 

 

The geometries of seven new molecules in the form of human beings have been optimized using a combination of semi-empirical and ab initio quantum chemical methods. All the seven “manoid molecules” are predicted to be stable in their optimized geometries.

 

 

 

1324

 

Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

S Sahoo, M Kuanar, S Patel & B K Mishra*

 

 

 

A combination of topological and quantum mechanical parameters enables prediction of several physicochemical properties of natural amino acids with high fidelity. To obtain a significant correlation and thereby an optimized regression model for prediction of the physicochemical parameters, successive exclusion of variable technique has been applied successfully.

 

 

 

 

 

1332

 

Preparation, characterization and photocatalytic activity of B, La co-doped mesoporous TiO2 for methylene blue degradation

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Zhanping Song, Xiaogang Sun & Jingping Qiu*

 

 

 

High degradation of methylene blue has been achieved with
B, La co-doped TiO2 photocatalysts, with the 4 mol% B + 1 mol% La co-doped TiO2 catalyst showing the highest activity.

 

 

 

 

1338

 

Radiolytic preparation, characterization and catalytic properties of Pt/AlMCM-41

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

R Vijayalakshmi, V Sudarsan, G K Dey,
S K Kulshreshtha
*

 

 

 

XRD patterns for Pt/AlMCM-41 samples show that the framework remains unaffected with incorporation of Pt nanoparticles.

 

 

 

 

Notes

 

1344

 

Synthesis of ZnO nanoparticles of variable optical band gap via precursor method

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Ruhul A Bepari, Monideepa Chakrabortty,

Sanchay J Bora & Birinchi K Das*

 

 

 

ZnO nanoparticles of uniform size have been synthesized at 200 °C and 300 °C using [Zn(INA)2(H2O)4], as a metal-organic precursor. The optical band gap of ZnO shrinks from 2.54 to 2.40 eV as the formation temperature is increased from 200 to 300 °C. Irrespective of the excitation wavelength, the ZnO sample obtained at 200 °C exhibits stronger luminescence at 395 nm.

 

 

 

 

 

 

1349

 

Quinoline based fluorescent chemosensor for Zn2+
in water

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Xiao-Bo Li, Jia-Yi Chen, Zhi-Gang Niu &

En-Ju Wang*

 

 

 

The quinoline based fluorescent chemosensor, 8-(2-glucamino-acetylamino)quinoline, exhibits an obvious fluorescence enhancement response to Zn2+ in water. Upon binding Zn2+, the deprotonation of the amide N-H occurs, which is significant for the coordination and fluorescence response of GAQ to Zn2+.

 

 

 

 

 

 

 

Authors for correspondence are indicated by (*)

 

 

 

Indian Journal of Chemistry

Vol. 53A, October 2014, pp. 1307-1316

 

 

Information and complexity measures for the ring-shaped
modified Kratzer potential

W A Yahyaa,b, K J Oyewumia & K D Senc, *

aTheoretical Physics Section, Department of Physics, University of Ilorin, Nigeria

Email: mjpysics@yahoo.com

bDepartment of Physics and Material Science, Kwara State University, Malete, Nigeria

Email: wazzy4real@yahoo.com

cSchool of Chemistry, University of Hyderabad, Hyderabad 500 046, India

Email: sensc@uohyd.ernet.in

Received 30 April 2014; revised and accepted 9 May 2014

In this study, the Fisher information measure, Shannon entropy, Renyi entropy, Tsallis entropy and Fisher-Shannon complexity of the ring-shaped modified Kratzer potential are investigated. The trends in the variation of the information and complexity measures considered for this model quantum system are discussed.

Keywords: Theoretical chemistry, Fisher information, Shannon entropy, Tsallis entropy, Renyi entropy,
Fisher-Shannon complexity, Ring-shaped modified Kratzer potential

 

Indian Journal of Chemistry

Vol. 53A, October 2014, pp. 1317-1323

 

 

Predicting manoid molecules, a novel class of compounds

B M Deba, *, Debasish Mondalb & S P Bhattacharyyab, †

aVisva-Bharati University, Publishing Department, 6 A J C Bose Road, Kolkata 700 017, India

Email: bmdeb@yahoo.co.in

bDepartment of Physical Chemistry, Indian Association for the Cultivation of Science, Kolkata 700 032, India

Received 22 July 2014; revised and accepted 22 August 2014

Seven stable new molecules in the form of human beings, are predicted to be stable. The geometries of these “manoid molecules” have been optimized using a combination of semi-empirical and ab initio quantum chemical methods. The relative dimensions of these molecules conform by and large to those of human beings, belonging to the C1 point group, with one kind of molecule resembling a player heading a soccer ball. A possible route is suggested for synthesizing the torso of such molecules of considerable potential interest.

Keywords: Theoretical chemistry, Computational chemistry, Ab initio calculations, Manoid molecules,
Molecule prediction

 

Indian Journal of Chemistry

Vol. 53A, October 2014, pp. 1324-1331

 

 

Quantitative relationships between structure and physicochemical properties
of natural amino acids using topological and quantum-chemical
molecular descriptors

S Sahooa, M Kuanara, S Patelb & B K Mishraa, *

aCentre of Studies in Surface Science and Technology, School of Chemistry,
Sambalpur University, Jyoti Vihar, Burla 768 019, India

Email: bijaym@hotmail.com

bDepartment of Chemistry, National Institute of Technology, Rourkela 769 008, India

Received 12 May 2014; revised and accepted 5 September 2014

Nineteen physicochemical properties of natural amino acids are correlated by combination of a large number of molecular descriptors considering simple connectivity of atoms, their topological orientations in two dimensions and quantum-chemical molecular descriptors describing interactions among them. All the molecular descriptors are amalgamated to generate the principal components, which are developed from the contribution of each parameter to different extents. To obtain a significant correlation and, thereby an optimized regression model for prediction of the physicochemical parameters, successive exclusion of variable technique has been applied successfully. The physicochemical parameters, not reported for any amino acid earlier, are predicted by using these models.

Keywords: Theoretical chemistry, Molecular descriptors, Quantum chemical descriptors, Topological parameters, Quantitative structure property relationships, Principal component analysis

 

Indian Journal of Chemistry

Vol. 53A, October 2014, pp. 1332-1337

 

 

Preparation, characterization and photocatalytic activity of B, La co-doped mesoporous TiO2 for methylene blue degradation

Zhanping Songa, Xiaogang Sunb & Jingping Qiub, *

aCollege of Civil Engineering, Xi An University of Architecture and Technology, Xi An 710055, China

bKey Laboratory of Ministry of Education on Safe Mining of Deep Metal Mines, Northeastern University,
Shenyang 110819, China

Email: jpqiu1916@163.com

Received 19 November 2013; revised and accepted 6 August 2014

Mesoporous titanium dioxide co-doped with boron and lanthanum has been prepared by template method using boric acid triethyl ester, lanthanum nitrate hexahydrate  and tetrabutyl titanate as precursors and Pluronic P123 as template. The as-prepared photocatalyst is characterized by thermogravimetric differential thermal analysis, N2 adsorption-desorption measurements, X-ray diffraction, scanning electron microscopy and UV-vis adsorption spectroscopy. The microcrystalline structure of the co-doped photocatalyst comprises the anatase phase and is present in the form of almost spherical particles. Compared with pure mesoporous TiO2, the photoabsorption edge of the B, La co-doped samples extends into the visible light region. The photocatalytic performance has been studied by photodegradation of methyl blue in water under UV and visible light irradiation. The results of MB photodecomposition show that co-doped mesoporous TiO2 exhibits higher photocatalytic activity than pure mesoporous TiO2 under UV light irradiation. The synergistic effect of boron and lanthanum co-doping plays an important role in improving the photocatalytic activity.

Keywords:  Catalysts, Photocatalytic activity, Co-doped photocatalysts, Semiconductor photocatalysts,
Mesoporous
titanium dioxide, Dye degradation, Titanium dioxide, Barium, Lanthanum

 

Indian Journal of Chemistry

Vol. 53A, October 2014, pp. 1338-1343

 

 

Radiolytic preparation, characterization and catalytic properties of Pt/AlMCM-41

R Vijayalakshmia, V Sudarsana, G K Deyb & S K Kulshreshthaa, *

aChemistry Division & bMaterial Science Division, Bhabha Atomic Research Centre, Mumbai 400 085, India

Email: kulshres@gmail.com

Received 12 May 2014; revised and accepted 18 August 2014

Nano-sized platinum metal particles have been incorporated in mesoporous AlMCM-41 by g-radiolysis of the sample exchanged with [Pt(NH3)4]2+ ions. The sample has been characterized by a variety of techniques such as low angle X-ray diffraction, MAS NMR spectroscopy and transmission electron microscopy to establish the formation of both AlMCM-41 and nano-sized Pt metal particles. TEM shows a broad distribution in the size of Pt particles in the range of 10-20 nm. The catalytic activity of Pt/AlMCM-41 sample has been tested by room temperature hydrogenation of cyclohexene to form cyclohexane and temperature programmed hydrogen desorption studies.

Keywords: Catalysts, Mesoporous materials, Nanoparticles, Gamma radiolysis, Hydrogenation,
Cyclohexene, Platinum

 

Indian Journal of Chemistry

Vol. 53A, October 2014, pp. 1344-1348

 

 

Synthesis of ZnO nanoparticles of variable optical band gap
via precursor method

Ruhul A Bepari, Monideepa Chakrabortty, Sanchay J Bora & Birinchi K Das*

Department of Chemistry, Gauhati University,
Guwahati 781 014, Assam, India

Email: birinchi.das@gmail.com

Received 23 July 2014; accepted 15 September 2014

ZnO nanoparticles of uniform size have been synthesized at 200 °C and 300 °C by using [Zn(INA)2(H2O)4], where INA is the isonicotinate anion, as a metal-organic precursor. The synthesized oxide materials have been investigated by various physical techniques such as powder XRD, TEM, FE-SEM and UV-vis spectroscopy. The spherical particles obtained at 300 °C are somewhat larger in size. The optical band gap of ZnO shrinks from 2.54 to 2.40 eV as the formation temperature is increased from 200 to 300 °C. It is found that irrespective of the excitation wavelength, the ZnO sample obtained at 200 °C exhibits stronger luminescence at 395 nm.

Keywords: Nanoparticles, Band gap expansion, Precursor method, Metal-organic precursor, Luminescence, Oxides, Zinc oxide

 

Indian Journal of Chemistry

Vol. 53A, October 2014, pp. 1349-1352

 

Quinoline based fluorescent chemosensor for Zn2+ in water

Xiao-Bo Li, Jia-Yi Chen, Zhi-Gang Niu & En-Ju Wang*

College of Chemistry and Chemical Engineering,
Hainan Normal University
, Haikou 571158, PR China

Email: enjuwang@163.com

Received 2 December 2013; revised and accepted 21 August 2014

A highly sensitive fluorescent sensor, 8-(2-glucamino-acetylamino)quinoline, for Zn2+ in water is synthesized by integrating a water-soluble glucose group with the 8-aminoquinoline fluorophore via a glycyl spacer. The sensor exhibits a highly selective fluorescence enhancement response to Zn2+ over other metal ions. X-ray analysis shows that the deprotonation of NH in the sensor will occur upon binding Zn2+, which is the reason for fluorescence enhancement.

Keywords: Fluorescence, Sensors, Zinc, Quinoline