Journal of Chemical Sciences [Formerly: Proceedings of the Indian Academy of Sciences (Chemical Sciences)] Volume 124, 2012 CONTENTS Special issue on Structure, Reactivity and Dynamics Foreword 11–12 Dynamics of atom tunnelling in a symmetric double well coupled to an asymmetric double well: The case of malonaldehyde S Ghosh and S P Bhattacharyya 13–19 Shape change as entropic phase transition: A study using Jarzynski relation Moupriya Das, Debasish Mondal and Deb Shankar Ray 21–28 Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment Soma Duley, Jean-Louis Vigneresse and Pratim Kumar Chattaraj 29–34 Hydrogen bonded networks in formamide [HCONH2]n (n ¼ 1 − 10) clusters: A computational exploration of preferred aggregation patterns A Subha Mahadevi, Y Indra Neela and G Narahari Sastry 35–42 Use of an intense microwave laser to dissociate a diatomic molecule: Theoretical prediction of dissociation dynamics Amita Wadehra and B M Deb 43–50 + A quantum-classical simulation of a multi-surface multi-mode nuclear dynamics on C6H6 incorporating degeneracy among electronic states Subhankar Sardar and Satrajit Adhikari 51–58 Understanding proton affinity of tyrosine sidechain in hydrophobic confinement T G Abi, T Karmakar and S Taraphder 59–63 Full dimensional quantum scattering study of the H2 þ CN reaction S Bhattacharya, A Kirwai, Aditya N Panda and H-D Meyer 65–73 Dynamics of atomic clusters in intense optical fields of ultrashort duration Deepak Mathur and Firoz A Rajgara 75–81 Bhageerath—Targeting the near impossible: Pushing the frontiers of atomic models for protein tertiary structure prediction B Jayaram, Priyanka Dhingra, Bharat Lakhani and Shashank Shekhar 83–91 Quenching vibrations by collisions in cold traps: A quantum study for MgH+(X1Σ+) with 4He(1S) D Caruso, M Tacconi, F A Gianturco and E Yurtsever 93–97 Design of optimal laser pulses to control molecular rovibrational excitation in a heteronuclear diatomic molecule Sitansh Sharma, Gabriel G Balint-Kurti and Harjinder Singh 99–104 i ii Volume Contents Partition function of the two-dimensional nearest neighbour Ising models for finite lattices in a non-zero magnetic field M Vinothkumar, G Nandhini and M V Sangaranarayanan 105–113 Dynamics study of a three-fold pseudo-Jahn–Teller system using the extended Longuet–Higgins formalism Biplab Sarkar and A J C Varandas 115–120 Optimal control of the initiation of a pericyclic reaction in the electronic ground state Timm Bredtmann and Jörn Manz 121–129 Structure and intermolecular vibrations of 7-azaindole-water 2:1 complex in a supersonic jet expansion: Laser-induced fluorescence spectroscopy and quantum chemistry calculation Montu K Hazra, Moitrayee Mukherjee, V Ramanathan and Tapas Chakraborty 131–139 Vibrational excitation resulting from electron capture in LUMO of F2 and HCl – A treatment using the time-dependent wave packet approach Bhavesh K Shandilya, Manabendra Sarma, Satrajit Adhikari and Manoj K Mishra 141–148 Tailoring approach for obtaining molecular orbitals of large systems Anuja P Rahalkar and Shridhar R Gadre 149–158 Variation of diffusivity with the cation radii in molten salts of superionic conductors containing iodine anion: A molecular dynamics study Srinivasa R Varanasi and S Yashonath 159–166 Evidence for the powerful catalytic ability of imidozirconocene complex from its epoxide ring cleavage reactions – A DFT mechanistic view Dhurairajan Senthilnathan, Rajadurai Vijay Solomon and Ponnambalam Venuvanalingam 167–176 Basic principles of ultrafast Raman loss spectroscopy N K Rai, A Y Lakshmanna, V V Namboodiri and S Umapathy 177–186 Hydrogenoid orbitals revisited: From Slater orbitals to Coulomb Sturmians Danilo Calderini, Simonetta Cavalli, Cecilia Coletti, Gaia Grossi and Vincenzo Aquilanti 187–192 The role of C–H...π interaction in the stabilization of benzene and adamantane clusters R Mahesh Kumar, M Elango, R Parthasarathi, Dolly Vijay and V Subramanian 193–202 Density functional studies of endosulphan and its interaction with glycine and GABA C N Ramachandran, Brijesh Kumar Mishra and Ashwani Kumar Tiwari 203–207 Variation of kinetic isotope effect in multiple proton transfer reactions B Saritha and M Durga Prasad 209–214 Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study Bhabani S Mallik and Amalendu Chandra 215–221 Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals Lalitha Ravichandran, Debarati Bhattacharya, Nayana Vaval and Sourav Pal 223–232 Excitation energy transfer from dye molecules to doped graphene R S Swathi and K L Sebastian 233–240 Scaling properties of net information measures for bound states of spherical model potentials confined with finite barrier S H Patil and K D Sen 241–245 Volume Contents iii Quantum dynamical study of low-energy photoelectron bands of 2-phenylethyl-N,N-dimethylamine Susana Gomez-Carrasco and Horst Köppel 247–253 Computational investigation of hydrogen adsorption in silicon–lithium binary clusters Naresh K Jena, K Srinivasu and Swapan K Ghosh 255–260 Structure and transport properties of LiF–BeF2 mixtures: Comparison of rigid and polarizable ion potentials B Shadrack Jabes, Manish Agarwal and Charusita Chakravarty 261–269 Dynamics of the dissociative electron attachment in H2O and D2O: The A1 resonance and axial recoil approximation N Bhargava Ram, Vaibhav S Prabhudesai and E Krishnakumar 271–279 Exploring control parameters of two-photon processes in solutions Debabrata Goswami and Amit Nag 281–289 On the nature of highly vibrationally excited states of thiophosgene Srihari Keshavamurthy 291–300 Adsorption of croconate dyes on TiO2 anatase (101) surface: A periodic DFT study to understand the binding of diketo groups Avinash L Puyad, C H Ramesh Kumar and K Bhanuprakash 301–310 Quantum dynamics of the ClþH2 reaction at ultracold temperatures N Balakrishnan 311–316 Hydration dynamics of protein molecules in aqueous solution: Unity among diversity Biman Jana, Subrata Pal and Biman Bagchi 317–325 Potentials of mean force for the exo and endo solvolysis of 2-norbornyl chloride in water and DMSO: A constrained molecular dynamics study Subodh C Tiwari, Timir Hajari, Ashish Sharma and B L Tembe 327–332 Perspective Article The relevance of metal organic frameworks (MOFs) in inorganic materials chemistry Srinivasan Natarajan, Partha Mahata and Debajit Sarma 339–353 Full Papers Excited state intramolecular charge transfer reaction in non-aqueous reverse micelles: Effects of solvent confinement and electrolyte concentration Tuhin Pradhan, Harun Al Rasid Gazi, Biswajit Guchhait and Ranjit biswas 355–373 Formation of fractals by the self-assembly of interpolymer adducts of polymethacrylic acid with complementary polymers in aqueous solution Kandhasamy Durai Murugan, Arlin Jose Amali and Paramasivam Natarajan 375–383 Transition metal oxide loaded MCM catalysts for photocatalytic degradation of dyes Divya Jyothi, Parag A Deshpande, B R Venugopal, Srinivasan Chandrasekaran and Giridhar Madras 385–393 Evaluation of microlithographic performance of FDeep UV_ resists: Synthesis, and 2D NMR studies on alternating Fhigh ortho_ novolak resins Maneesh Sharma, Anant A Naik, P Raghunathan and S V Eswaran 395–401 iv Volume Contents Structural, thermal behaviour and vibrational study of a new mixed cesium–ammonium tellurate Wafa Ben Aribia, Makki Abdelmouleh, Van Der Lee and Ahlem Kabadou 403–410 η5 and η6 - cyclic π-perimeter hydrocarbon platinum group metal complexes of 3-(2-pyridyl)pyrazole derived ligands with a pendant nitrile group: Syntheses, spectral and structural studies Gloria Sairem, Venkateswara Rao Anna, Peng Wang, Babulal Das and Mohan Rao Kollipara 411–419 Mechanistic aspects of Os(VIII) catalyzed oxidation of loop diuretic drug furosemide by Ag(III) periodate complex in aqueous alkaline medium Shweta J Malode, Nagaraj P Shetti and Sharanappa T Nandibewoor 421–430 Synthesis of novel precursors of Pfitzinger reaction: A facile one-pot strategy to the synthesis of quinoline carboxylic acid derivatives of pyrazolo-carbazoles and azacarbazoles Ruchi Tyagi, Bhawani Singh and D Kishore 431–435 Ammonium derivatives of chromenones and quinolinones as lead antimicrobial agents Shilpi Gupta, Seema Singh, Abha Kathuria, Manish Kumar, Sweta Sharma, Ram Kumar, Virinder S Parmar, Bharat Singh, Anjali Gupta, Erik Van Der Eycken, Gainda L Sharma and Sunil K Sharma 437–449 Regioselective synthesis and evaluation of 3-alkylidene-1,3-dihydroisobenzofurans as potential antidepressant agents C Praveen, C Iyyappan, K Girija, K Suresh Kumar and P T Perumal 451–462 Synthesis and characterization of 5-heteroarylsulfanyl-4-aryl-1,2,3-selena/thiadiazoles Ramaiyan Manikannan, Masilamani Shanmugaraja, Seetharaman Manojveer and Shanmugam Muthusubramanian 463–468 Synthesis, antioxidant and antimicrobial evaluation of thiazolidinone, azetidinone encompassing indolylthienopyrimidines Anand Raghunath Saundane, Manjunatha Yarlakatti, Prabhaker Walmik and Vijaykumar Katkar 469–481 Bis(imino)pyridine (BIMP) Fe(II) catalyses one-pot green condensation of resorcinol, malononitrile, aromatic aldehydes and cyclohexanone Saman Damavandi and Reza Sandaroos 483–486 Synthesis of pyrano[2,3-c]carbazoles, pyrano[3,2-b]carbazoles and furo[3,2-b]carbazole derivatives via iodocyclization Krishna Chaitanya Talluri and Rajagopal Nagarajan 487–494 Trifluoromethanesulfonic acid promoted Dakin–West reaction: An efficient and convenient synthesis