are studied in terms of photophysical, structural aspects and its nonlinear optical properties evaluated by using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT). The structures were optimized by using the functional, B3LYP and the basis set used was 6-31G(d). Polarizability (a), fi rst and second order hyperpolarizability (b and g) were determined by three density functionals B3LYP, CAM- B3LYP and BHandHLYP. B3LYP and the basis set 6-311+G(d,p) shows high values of a, b and g. The B3LYP functional gives the highest fi rst order hyperpolarizability for (Z)-2-(2-(4-(dimethylamino)benzylidene)-1,1- dioxidobenzo[b]thiophen-3(2H)-ylidene)malononitrile (3a), 373.31 ´ 10^-30 e.s.u and 486.32 ´ 10^-30e.s.u in ethylacetate and dimethylformamide respectively.

Ar H2N NH2

O/S NH4Cl, H2C

CN

H X O

- H2O N

N X

NH2 S/O

Ar H

H

-H2 N N

X

NH2 HS/O

Ar

X= -CN /

110⁰C

-CONH2

N DMSO N N OH

N N N OH OHC

Metal-free

Site-selective procedure

Ar1 Ar1

Ar2 Ar2

16 examples 56% - 79% yields No other additives

(3)

Effect of bond length alteration (BLA) and bond order alteration (BOA) on fi rst order hyperpolarizability was evaluated. Intrinsic hyperpolarizability shows that the compound (Z)-2-(4-(dimethylamino)benzylidene)benzo[b]

thiophen-3(2H)-one 1,1-dioxide (1a) intrinsically good. Perturbation potential is found to decrease as absorption energy deceases and hyperpolarizability increases.

Regular Article

Two cobalt metal-organic frameworks constructed from mixed ligands and their magnetic properties

Xiao-Huan Qin, Jing Hua and Hua-Hong Zou . . . 57

Two cobalt metal-organic frameworks constructed from mixed ligands and exhibited different top networks and magnetic properties.

Regular Article

Spectrophotometric nanomolar determination of glucose by using C-dots/Fe

₃

O

₄

magnetic nanozyme

Shima Sadravi and Fatemeh Honarasa. . . 58

Colorimetric determination of glucose was performed using C-dots/Fe₃O₄ magnetic nanocomposite as peroxidase-like nanozyme. The proposed assay shows a high degree of selectivity and sensitivity for glucose. Also, the detection limit of glucose was obtained as 50 nM by adopting the proposed method.

Regular Article

Ni(II)/Al(0) mediated benzylic Csp

³

- Csp

³

coupling in aqueous media Mukesh Kumar Nayak, Priyabrata Mukhi, Anuradha Mohanty, Sohel Samim Rana, Rajat Arora, Himani Narjinari and Sujit Roy . . . 59

The reagent combination of aluminium metal and catalytic Ni(NO3)2

promotes the homocoupling of benzyl bromides and chlorides giving rise to the corresponding bibenzyl products in good to excellent yields. The reaction is greatly facilitated in water and showed good functional group tolerance.

Besides the mild reaction condition and bench-friendliness, the present reaction constitutes the fi rst example of aluminium-mediated homocoupling of a halide in water.

ii

Contents

(4)

Regular Article

A quantitative study of weak noncovalent interactions in two pyridine isomers containing nitrile and thiophene moieties:

a combined X-ray and theoretical investigation Mani Udayakumar, Margarita Cerón, Paulina Ceballos,

Perumal Venkatesan, M Judith Percino and Subbiah Thamotharan . . 60

Crystal structures of two pyridine isomers of acrylonitrile derivatives are reported. Structures are stabilized by several weak non-covalent interactions such as C–H…N, C–H…p, C–H…S, p… p and S…N contacts in the solid state. Evaluation of these weak non-covalent interactions has been performed by means of the quantum theory of atoms-in-molecules approach (QTAIM).

Regular Article

Decorating the carbon felt electrode with polymeric platinize nanocomposite: characterization and electrocatalytic activity towards methanol oxidation reaction

Mohammad Ali Kamyabi, Kajal Ebrahimi Qaratapeh, Salma Jadali and Mohsen Moharramnezhad. . . 61

In this paper, Carbon felt is used as a substrate for deposition of a polymeric platinize nanocomposite. The synthesized nanocomposite exhibits the high CO tolerance during electrocatalytic oxidation of methanol. The synergetic effect between the polymeric layer and Pt nanoparticles is perceived by the comparison between the electrochemical performance of Pt/p-MDAB/CF and Pt/CF. Pt/p-MDAB/CF is an avenue to spread employing of DMFC.

Regular Article

Synthesis, antioxidant and a-amylase inhibition activity of naphthalene-containing 2,4,5-trisubstituted imidazole derivatives B Somashekara, B Thippeswamy and G R Vijayakumar . . . 62

A series of naphthalene ring containing 2,4,5-trisubstituted imidazole

derivatives (2a–2l) were synthesized through one-pot multicomponent reaction using naphthaldehyde, substituted benzil and ammonium acetate in acetic acid medium with good yield. The structure of all compounds were confi rmed by spectroscopic methods and evaluated for their in vitro a-amylase inhibition and antioxidant activity.

Regular Article

A highly fl uorescent tri-nuclear boron complex with large Stokes shifts based on tripodal Schiff base: synthesis and photophysical properties

Pinar Sen . . . 63

The synthesis and characterization of a new four coordinated trinuclear boron complex and its optical properties are reported. The results show that the obtained new fl uorophore could be benefi cial for fl uorescent materials due to presenting large Stokes shifts and high effi cient blue emissions.

O H R

R' O

R"

O

N

H ^R"

R' R

+ Acetic acid

120 °C, 12-14 h.

C

H3 O

ONH4

2a-2l

(5)

iv

Contents

Regular Article

Catalytic asymmetric oxidation of sulfi des to sulfoxides using (R)-6,6¢-Diphenyl-BINOL as a chiral ligand

Narotham V Maddireddy, Himanshu M Godbole, Girij P Singh, Suvarna G Kini and Gautham G Shenoy . . . 64

(R)-6,6¢-Diphenyl Binol in combination with Ti(O-i-Pr)4 has been developed as an effi cient chiral ligand for the asymmetric oxidation of aryl methyl and aryl benzyl sulfi des by using 70% aqueous TBHP as an oxidant. High enantioselectivity and good chemical yield have been achieved for various aryl methyl and aryl benzyl sulfi des.

Regular Article

Mesomorphic behavior of methanesulfonate salts of esters of L-Methionine and their optical properties

Sheetal Venkatesh, Pushpa Kumari Yadav and M M V Ramana . . . . 65

Novel ionic liquid crystals derived from (S)-2-Amino-4-(methylthio)butanoic acid, fatty alcohols and methane sulfonic acid by a one-pot, solvent-free method characterized by spectroscopic techniques, polarizing optical microscopy and differential scanning calorimetry have been reported. A study of refractive indices at varying temperatures and wavelengths has been carried out.

Regular Article

A simple synthetic strategy to p-conjugated spirofl uorenes

Sambasivarao Kotha and Rashid Ali . . . 66

A simple synthetic strategy to spirofl uorenes via ring-closing metathesis and Suzuki–Miyaura cross-coupling reactions as key steps is presented. In this regard, readily available starting materials have been employed to generate a library of spirofl uorenes under mild reaction conditions.

Ar

Ar Br

Br

(iii) Suzuki cross-coupling (ii) RCM (i) Allylation

Regular Article

Enantioselective Michael addition of malonic esters to benzalacetophenone by using chiral phase transfer catalysts derived from proline-mandelic acid/tartaric acid

Deepak P Mahajan, Himanshu M Godbole, Girij P Singh and

Gautham G Shenoy . . . 67

Highly enantioselective Michael addition of dialkyl malonates to

benzalacetophenone has been established under mild phase transfer conditions, by successful utilization of chiral phase transfer catalysts derived from proline, mandelic acid and tartaric acid (I–VI) with appreciable chemical yields.

(6)

Indexed in CURRENT CONTENTS ISSN 0974-3626 Edited and published by Prof. Amitabh Joshi for the Indian Academy of Sciences, Bangalore 560 080.

Printed at Printek Printers, Bangalore 560 079.

Cover Picture: Ni(II)-Al(0) dual reagent for Csp³

-Csp

³

coupling in water

For details, see the paper by Mukesh Kumar Nayak, Priyabrata Mukhi,

Anuradha Mohanty, Sohel Samim Rana, Rajat Arora, Himani Narjinari

and Sujit Roy(Article ID: 59)

(7)

A8

Table of Contents

Journal of Chemical Sciences

Editor

Associate Editors

Editor of Publications

Associate Editor of Publications

Editorial Board

Journal of Chemical Sciences

[Formerly: Proceedings (Chemical Sciences)] Vol. 131, July 2019

CONTENTS

i

Regular Article

Theoretical and experimental study of physicochemical behavior of binary mixtures: SAFT and PC-SAFT models

Bahman Sarkoohaki, Mohammad Almasi and

Mehrnoosh Karimkhani . . . 53

Regular Article

One pot synthesis of pyrimidine-5-carbonitrile and pyrimidine-5- carboxamide using ammonium chloride under solvent free condition J S Aher, A V Kardel, M R Gaware, D D Lokhande and

A M Bhagare . . . 54

Regular Article

Metal-free selective aryl C–H formylation co-controlled by 1,2,3-triazole and hydroxyl using DMSO as formyl source

Xinyuan Ma, Weigen Du, Wei Liu, Yaowen Liu, Tiebo Xiao

and Yubo Jiang. . . 55

Regular Article

Investigation of photophysical, structural aspects and nonlinear optical properties of Foron blue SR analogs using Density Functional Theory (DFT)

Archana A Bhagwat and Nagaiyan Sekar . . . 56

Regular Article

Two cobalt metal-organic frameworks constructed from mixed ligands and their magnetic properties

Xiao-Huan Qin, Jing Hua and Hua-Hong Zou . . . 57

Regular Article

Spectrophotometric nanomolar determination of glucose by using C-dots/Fe

O

magnetic nanozyme

Shima Sadravi and Fatemeh Honarasa. . . 58

Regular Article

Ni(II)/Al(0) mediated benzylic Csp

- Csp

coupling in aqueous media Mukesh Kumar Nayak, Priyabrata Mukhi, Anuradha Mohanty, Sohel Samim Rana, Rajat Arora, Himani Narjinari and Sujit Roy . . . 59

ii

Regular Article

A quantitative study of weak noncovalent interactions in two pyridine isomers containing nitrile and thiophene moieties:

a combined X-ray and theoretical investigation Mani Udayakumar, Margarita Cerón, Paulina Ceballos,

Perumal Venkatesan, M Judith Percino and Subbiah Thamotharan . . 60

Regular Article

Decorating the carbon felt electrode with polymeric platinize nanocomposite: characterization and electrocatalytic activity towards methanol oxidation reaction

Mohammad Ali Kamyabi, Kajal Ebrahimi Qaratapeh, Salma Jadali and Mohsen Moharramnezhad. . . 61

Regular Article

Synthesis, antioxidant and a-amylase inhibition activity of naphthalene-containing 2,4,5-trisubstituted imidazole derivatives B Somashekara, B Thippeswamy and G R Vijayakumar . . . 62

Regular Article

A highly fl uorescent tri-nuclear boron complex with large Stokes shifts based on tripodal Schiff base: synthesis and photophysical properties

Pinar Sen . . . 63

iv

Regular Article

Catalytic asymmetric oxidation of sulfi des to sulfoxides using (R)-6,6¢-Diphenyl-BINOL as a chiral ligand

Narotham V Maddireddy, Himanshu M Godbole, Girij P Singh, Suvarna G Kini and Gautham G Shenoy . . . 64

Regular Article

Mesomorphic behavior of methanesulfonate salts of esters of L-Methionine and their optical properties

Sheetal Venkatesh, Pushpa Kumari Yadav and M M V Ramana . . . . 65

Regular Article

A simple synthetic strategy to p-conjugated spirofl uorenes

Sambasivarao Kotha and Rashid Ali . . . 66

Regular Article

Enantioselective Michael addition of malonic esters to benzalacetophenone by using chiral phase transfer catalysts derived from proline-mandelic acid/tartaric acid

Deepak P Mahajan, Himanshu M Godbole, Girij P Singh and

Gautham G Shenoy . . . 67

-Csp

coupling in water

For details, see the paper by Mukesh Kumar Nayak, Priyabrata Mukhi,

Anuradha Mohanty, Sohel Samim Rana, Rajat Arora, Himani Narjinari

and Sujit Roy(Article ID: 59)