Note: Times Cited: 875 Reference EPFL-ARTICLE-206025doi:10.1021/cr0501846View record in Web of Science URL: ://WOS:000249839900009 Record created on 2015-03-03, modified on 2017-05-12

Complex Hydrides for Hydrogen Storage

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

The storage of electric energy is of ever growing importance for our modern, technology-based society, and novel battery systems are in the focus of research. The substitution of conventional metals as redox-active material by organic materials offers a promising alternative for the next generation of rechargeable batteries since these organic batteries are excelling in charging speed and cycling stability. This review provides a comprehensive overview of these systems and discusses the numerous classes of organic, polymer-based active materials as well as auxiliary components of the battery, like additives or electrolytes. Moreover, a definition of important cell characteristics and an introduction to selected characterization techniques is provided, completed by the discussion of potential socio-economic impacts.

Polymer-Based Organic Batteries

A Calculation of Atomic Structures. By D. R. Hartree Pp. xiii, 181. 40s. 1957. (Wiley, New York)

The review focuses on various hydrogen producing and storing methods that can be employed for creating a hydrogen economy. The latest advancements that have been made on different hydrogen storing materials and hydrogen storing technologies which have proven useful both on gravimetric and volumetric basis, have been highlighted. The encouraging and hopeful aspect of their developments is that the most of the materials are approaching the hydrogen storing capacity requirement that have been laid down by DOE. The classification of different systems has been done on basis of their storage mechanism, keeping in mind their advantages and disadvantages while they tend to store hydrogen both in the atomic and molecular form.

Hydrogen storage: Materials, methods and perspectives

In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid

An investigation into the sensitivity of reaction conditions to a highly utilized protocol has been reported, wherein the mono-Boc functionalization of prolinol could be controlled for the exclusive synthesis of either N-Boc, O-Boc, or oxazolidinone derivatives. Mechanistic investigation revealed that the elementary steps could possibly be controlled by (a) a requisite base to recognize the differently acidic sites (NH and OH) for the formation of the conjugate base, which reacts with the electrophile, and (b) the difference in nucleophilicity of the conjugate basic sites. Herein, a successful chemoselective functionalization of the nucleophilic sites of prolinol by employing a suitable base is reported. This has been achieved by exploiting the relative acidity difference of NH and OH along with the reversed nucleophilicity of the corresponding conjugate bases N- and O-. This protocol has also been used for the synthesis of several O-functionalized prolinol derived organocatalysts, few of which have been newly reported.

Concept-Driven Chemoselective O/N-Derivatization of Prolinol: A Bee-Line Approach to Access Organocatalysts.

An experiment was conducted at Crop Research Station, Masodha (NDUAT), Dabhasemer, Faizabad, Uttar Pradesh to evaluate the bioefficacy of different herbicidal formulations viz. Butachlor (50 EC) @ 1500 g ai ha-1 at 5-7 DAT, Flucetosulfuron 10% WG @ 20 g ai ha-1 at 2-3 DAT, Flucetosulfuron 10% WG @ 25 g ai ha-1 at 2-3 DAT, Penoxsulam (1.02% W V-1) + Cyhalofop –butyl (5.1% W W-1) @120 g ai ha-1, Flucetosulfuron 10% WG + Bispyribac-sodium 10% SC @ 20 + 25 g ai ha-1 at 2-3 DAT followed by 15-20 DAT, Bispyribac-sodium 10% SC @ 25 g ai ha-1 at 4 - 6 leaf stage of weeds (15-20 DAT) against mechanical and need based hand weeding in sandy loam soil during kharif 2013 and 2014. The experimental findings shows that the major weed flora of transplanted rice during Kharif season included grasses Echinochloa colonum, Echinochloa crusgalli, Paspalum distichum sedges like Cyperus rotundus, Cyperus iria and broad leaf weeds Eclipta alba and Ammenia baccifera. Among different herbicidal formulatiuons Flucetosulfuron 10% WG + Bispyribac-sodium 10% SC @ 20 + 25 g ai ha-1 at 2-3 DAT followed by 15-20 DAT was most effective to control all types of weeds and check their growth in transplanted rice crop. This herbicidal combination also shows no phytotoxicity on rice crop. Therefore, Flucetosulfuron 10% WG + Bispyribac-sodium 10% SC @ 20+25 g ai ha-1 at 2-3 DAT followed by 15-20 DAT may be recommended to replace the tedious, time consuming and expensive hand weeding practices of weed control in transplanted Kharif rice.

https://www.phytojournal.com/archives/2017/vol6issue6S/PartL/SP-6-6-124.pdf

Efficacy of different herbicidal formulation and its effect on soil microflora in transplanted rice of eastern Uttar Pradesh

A field experiment was conducted at Crop Research Station, Masodha, Faizabad to agro morphologically characterize the aromatic short grain rices of diverse origin, collected from different districts of eastern Uttar Pradesh during kharif 2014 and 2015. Twenty one morphological traits viz. Leaf blade pubescence (LBP), Leaf blade color, Basal leaf sheath color, Flag leaf angle, Ligule color, Ligule shape, Collar color, Auricle color, Culm angle, Panicle type, Secondary branching of panicles, Panicle axis, Panicle exertion, Panicle therasability, Awning, Awn color, Apiculus color, Stigma color, Lemma & palea color, Lemma & palea pubescent and Sterile lemma color were used for qualitative characterization of forty five rice germplasms. No variation for secondary branching of panicle was recorded for all the tested germplasms. Leaf blade Pubescence (LBP) was glabrous in 17 germplasm while it was intermediate in 28 germplasm. Leaf blade colour was also varied from light green (18) to green (27) among germplasms. Leaf auricles were present in all germplasms studied (Subba Rao, 2013) and it varied from light green to purple in coloration. Partially exerted panicle was found in 42 germplasms while it was enclosed in 3 tested germplams. The shape of ligule was found 2-cleft in 34 germplasms while it was acute to acciminate in 11 germplasms.

https://www.phytojournal.com/archives/2017/vol6issue6S/PartD/SP-6-6-38-873.pdf

Santanab Giri

Papers

In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid

Concept-Driven Chemoselective O/N-Derivatization of Prolinol: A Bee-Line Approach to Access Organocatalysts.

Efficacy of different herbicidal formulation and its effect on soil microflora in transplanted rice of eastern Uttar Pradesh

Characterization of aromatic short grain rices of eastern Uttar Pradesh for qualitative traits

Dioxidomolybdenum(VI) complexes of azo-hydrazones: Structural investigation, DNA binding and cytotoxicity studies