Megha Anand

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The mechanism of cooperativity offered by AlMe(3) in a Ni-catalyzed dehydrogenative cycloaddition between substituted formamides and an alkyne is investigated by using DFT(SMD(toluene)/M06/6-31G**) methods. The preferred pathway is identified to involve dual C-H activation, with first a higher barrier formyl C(sp(2))-H oxidative insertion followed by(More)
Over the years, several methods have been developed to effectively represent the chemical behavior of solutes in solvents. The environmental effects arising due to solvation can generally be achieved either through inclusion of discrete solvent molecules or by inscribing into a cavity in a homogeneous and continuum dielectric medium. In both these(More)
The role of a widely employed additive (AgOAc) in a palladium acetate-catalyzed ortho-C-H bond activation reaction has been examined using the M06 density functional theory. A new hetero-bimetallic Pd-(μ-OAc)3-Ag is identified as the most likely active species. This finding could have far-reaching implications with respect to the notion of the active(More)
Achyranthes aspera L. belongs to the family Amarantheceae. It is an erect, annual herb, distributed in the hilly districts of India [1]. The plant is used in the indigenous system of medicine as antibacterial [2], antiviral [3], anticancer [4], antioxidant [5], antiinflammatory and antiarthritic [6], antifertility [7], antiplasmodic [8], and antitumor(More)
Density functional theory investigations on the mechanism of palladium acetate catalyzed direct alkoxylation of N-methoxybenzamide in methanol reveal that the key steps involve solvent-assisted N-H as well as C-H bond activations. The transition state for the critical palladium-carbon bond formation through a concerted metalation deprotonation (CMD) process(More)
INTRODUCTION The purpose of this retrospective cohort study was to assess the effects and efficiency of self-ligating brackets compared with conventional brackets. A secondary purpose was to identify the pretreatment factors associated with the choice of self-ligating or conventional brackets. METHODS The subjects were treated by 2 private practitioners(More)
Self-assembling building blocks like the 4-pyridone can exhibit extraordinary H-bond-aromaticity coupling effects. Computed dissected nucleus independent chemical shifts (NICS(1)zz), natural bond orbital (NBO) charges, and energy decomposition analyses (EDA) for a series of hydrogen (H-) bonded 4-pyridone chains (4-py)n (n = 2 to 8) reveal that H-bonding(More)
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