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101.
Vijay Singh Paul Mathias Masanja Apoorva Dwivedi Ashutosh Tiwari Anoop Kumar Pandey 《Macromolecular Symposia》2024,413(1):2300085
In the present communication, the interaction of single-wall carbon nanotubes (SWCNTs) CNT (C56H16) with endohedral doped superhalogens (MF4:M = B, Al) placed outside of CNT cage and superalkali (Na2F) placed inside the cage has been studied by using a combination of DFT/B3LYP method and 6–311G(d, p) basis set. The geometry and stability of MF4@CNT-Li2F have been studied using optimization parameters, highest occupied molecular orbit (HOMO), lowest unoccupied molecular orbital (LUMO), vibration frequencies, and thermodynamic parameters of absorption reactions. The quantum theory in atoms in molecules (QTAIM) analysis is used to analyze the nature of interactions between MF4 (M = B, Al) and Na2F@CNT. Several electronic parameters are computed by using HOMO–LUMO energy. The dipole moment, polarizability, hyperpolarizability, order parameters, anisotropic polarizability, and molar refractivity of MF4@CNT-Li2F (M = Al, B) are used to calculate the nonlinear optical parameters (MR). The NBO analysis is used to calculate the transfer of charge to stabilized system. The calculated hyperpolarizability of Na2F@CNT-BF4/Na2F@CNT-AlF4 is nearly 81 times that of reference material urea (40 a.u.). The intramolecular charge transfer (ICT) moment of π electron cloud is responsible for the nonlinear optical behavior of the system. 相似文献
102.
In this paper, we propose a new methodology for numerically solving one-dimensional (1D) transient convection-diffusion-reaction equations with discontinuous coefficients and singular source terms on nonuniform space grids. This Higher Order Compact (HOC) formulation is at least third order accurate at regular grid points and exactly third order accurate at points just next to the discontinuity. We conduct numerous numerical studies on a number of problems and compare our results with those obtained with immersed interface and other well-known methods. In all cases our formulation is found to produce better results on relatively coarser grids. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
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Rasheed Tabish Siddiqui Shamoon Ahmad Kargeti Ankit Shukla Dharmesh Vikram Singh Vijay Pandey Anoop Kumar 《Structural chemistry》2021,32(6):2209-2221
Structural Chemistry - Unique superhalogen properties of Pt(CN)n complexes (n = 1–6) have been investigated under the quantum chemical formalism. The study involves theoretical calculations... 相似文献
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The reactivity of a series of bispropargyl sulfones with an ortho alkenyl moiety was studied. Under basic condition, these molecules isomerized to the bis-diene-allene system capable of undergoing 6π-electro-(EC) as well as Garratt–Braverman (GB) cyclization. The reaction generally favours the GB process but the balance can be tilted towards the 6π-EC pathway by suitable perturbation of structure and temperature. The findings are useful as the systems undergoing GB pathway can show DNA-damage activities. 相似文献
108.
Ground‐State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field 下载免费PDF全文
Dr. Anoop Thomas Dr. Jino George Dr. Atef Shalabney Dr. Marian Dryzhakov Sreejith J. Varma Dr. Joseph Moran Thibault Chervy Dr. Xiaolan Zhong Dr. Eloïse Devaux Dr. Cyriaque Genet Dr. James A. Hutchison Prof. Dr. Thomas W. Ebbesen 《Angewandte Chemie (International ed. in English)》2016,55(38):11462-11466
The ground‐state deprotection of a simple alkynylsilane is studied under vibrational strong coupling to the zero‐point fluctuations, or vacuum electromagnetic field, of a resonant IR microfluidic cavity. The reaction rate decreased by a factor of up to 5.5 when the Si?C vibrational stretching modes of the reactant were strongly coupled. The relative change in the reaction rate under strong coupling depends on the Rabi splitting energy. Product analysis by GC‐MS confirmed the kinetic results. Temperature dependence shows that the activation enthalpy and entropy change significantly, suggesting that the transition state is modified from an associative to a dissociative type. These findings show that vibrational strong coupling provides a powerful approach for modifying and controlling chemical landscapes and for understanding reaction mechanisms. 相似文献
109.
Pooja Dahiya Anoop Yadav Rajnish Budhwan Prof. Dr. Rama Krishna Peddinti 《European journal of organic chemistry》2023,26(31):e202300251
An efficient domino approach has been developed for the synthesis of polyheterocyclic derivatives constituting pyrrole moiety. Lewis acid catalyzed reaction of 2-substituted-2-hydroxy-indane-1,3-diones and 1,4-benzoxazinone derivatives resulted in the formation of polyheterocyclic compounds under metal-free and mild conditions in good to excellent yield. The reaction is highly regioselective for C−C and C−N bond construction proceeded via intramolecular [3+2] cycloaddition reaction. The protocol is highly efficient, obviates column chromatography and the products are obtained by simple filtration followed by washing with solvent. 相似文献
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