Search Results - "Gejji, Shridhar P."

Noncovalent Interactions Accompanying Encapsulation of Resorcinol within Azacalix[4]pyridine Macrocycle by Lande, Dipali N, Bhadane, Smita A, Gejji, Shridhar P

“…Electronic structure and noncovalent interactions within the inclusion complexes of resorcinol and calix[4]­pyridine (CXP[4]) or azacalix[4]­pyridine…”
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Probing Molecular Interactions in Functionalized Asymmetric Quaternary Ammonium-Based Dicationic Ionic Liquids by Verma, Prakash L, Bartolotti, Libero J, Gejji, Shridhar P

“…Electronic structure, binding energies, and spectral characteristics of functionalized asymmetric dicationic ionic liquids (DILs) composed of quaternary…”
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Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9-20]: density functional approach by Rai, Dhurba, Kulkarni, Anant D, Gejji, Shridhar P, Bartolotti, Libero J, Pathak, Rajeev K

“…Response of neutral water clusters (H(2)O)(n), n = 9-20, to external uniform dipolar static electric fields is studied for some lowest-energy conformers for…”
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Synthesis, computational study and glycosidase inhibitory activity of polyhydroxylated conidine alkaloids--a bicyclic iminosugar by Sanap, Shrihari P, Ghosh, Sougata, Jabgunde, Amit M, Pinjari, Rahul V, Gejji, Shridhar P, Singh, Shailza, Chopade, Balu A, Dhavale, Dilip D

“…New bicyclic conidine iminosugars 1d and 1e were synthesized from D-glucose. Thus, D-glucose was converted to sugar beta-amino acids 3a and 3b in good yields…”
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1H and 13C NMR chemical shifts of 2-n-alkylamino-naphthalene-1,4-diones by Patil, Rishikesh, Jadhav, Mahesh, Salunke-Gawali, Sunita, Lande, Dipali N., Gejji, Shridhar P., Chakravarty, Debamitra

“…1H as well as 13C chemical shifts of 32 compounds of C (3) substituted 2-(n-alkylamino)-3R-naphthalene-1,4-dione (where n-alkyl: methyl, to octyl, R = H, Cl,…”
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Kinetics and Mechanistic Investigations of Atmospheric Oxidation of HFO-1345fz by OH Radical: Insights from Theory by Rao, Pradeep Kumar, Gejji, Shridhar P.

“…HFO-1345fz (CF3CF2CHCH2 or 3,3,4,4,4-pentafluoro-1-butene) belongs to a class of hydrofluoro-olefins and represents a new generation of potential foam…”
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Cyclopropenylidene: Clustering and Interaction with Water Molecules by Gobre, Vivekanand V., Gejji, Shridhar P., Pathak, Rajeev K.

“…Cyclopropenylidene (c-C3H2, abbreviated CPD) is a highly reactive, planar, partially aromatic carbene discovered in the interstellar medium, and, also…”
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Probing Binding of Ethylated Pillar[5]arene with Pentene and Chlorobutane Positional Isomers by Athare, Sulakshana V, Gejji, Shridhar P

“…Host guest binding from alkyl-modified pillararene macrocycles has been of significant interest in a variety of applications in the domains of supramolecular…”
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Unveiling Noncovalent Interactions in Imidazolium, Pyrrolidinium, or Quaternary Ammonium Cation and Acetate Anion Based Protic Ionic Liquids: Structure and Spectral Characteristics by Verma, Prakash L, Gejji, Shridhar P

“…In the present work protic ionic liquids (PILs) composed of imidazolium-, quaternary ammonium-, or pyrrolidinium-dications and acetate (OAc–) anion have been…”
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Theoretical Studies on Blue versus Red Shifts in Diglyme−M+−X- (M = Li, Na, and K and X = CF3SO3, PF6, and (CF3SO2)2N) by Dhumal, Nilesh R, Gejji, Shridhar P

“…Ab initio Hartree−Fock calculations have been used to obtain the electronic structure and the frequencies of normal vibrations in the 1:1:1 solid polymer…”
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Synthesis, Electronic Structure, DNA and Protein Binding, DNA Cleavage, and Anticancer Activity of Fluorophore-Labeled Copper(II) Complexes by Bhat, Satish S, Kumbhar, Anupa A, Heptullah, Hussain, Khan, Ayesha A, Gobre, Vivekanand V, Gejji, Shridhar P, Puranik, Vedavati G

“…Two mononuclear fluorophore-labeled copper(II) complexes [Cu(nip)(acac)]+(2) and [Cu(nip)2]2+ (3), where fluorophore is…”
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Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene by Lande, Dipali N., Gejji, Shridhar P., Pathak, Rajeev K.

“…Context Oxirene, surmised to exist in the interstellar medium, was synthesized in the laboratory only recently. The present study investigates theoretically to…”
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CO2 Absorption Using Fluorine Functionalized Ionic Liquids: Interplay of Hydrogen and σ‑Hole Interactions by Rao, Soniya S, Gejji, Shridhar P

“…Use of ionic liquids (ILs) for CO2 capture offers certain advantages over currently used methodologies and is of growing interest. With this perspective, ILs…”
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Cooperative Hydrogen Bonding, Molecular Electrostatic Potentials, and Spectral Characteristics of Partial Thia-Substituted Calix[4]arene Macrocycles by Lande, Dipali N, Gejji, Shridhar P

“…Structure and spectral characteristics of the 2,14-dithiacalix[4]­arene and its homooxa derivatives are obtained employing the dispersion-corrected…”
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Understanding the Atmospheric Oxidation of HFE-7500 (C3F7CF(OC2H5)CF(CF3)2) Initiated by Cl Atom and NO3 Radical from Theory by Rao, Pradeep Kumar, Deka, Ramesh Ch, Gour, Nand Kishor, Gejji, Shridhar P

“…Kinetics and mechanistic pathways for atmospheric oxidation of HFE-7500 (n-C3F7CF­(OCH2CH3)­CF­(CF3)2) initiated by Cl atom and NO3 radical have been studied…”
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Molecular insights for the HFO-1345fz +X (X=Cl, O3 or NO3) reaction and fate of alkoxy radicals initiated by Cl: DFT investigations by Rao, Pradeep Kumar, Gejji, Shridhar P.

“…[Display omitted] •Kinetics and atmospheric decomposition of HFO-1345fz by Cl, O3 and NO3 are analyzed.•Addition as well as abstraction reaction channels are…”
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Understanding Binding of Cyano-Adamantyl Derivatives to Pillar[6]arene Macrocycle from Density Functional Theory by Bhadane, Smita A, Lande, Dipali N, Gejji, Shridhar P

“…The ωB97X-based density functional theory has been employed to characterize molecular interactions between adamantane carbonitrile (ACN) or adamantane methyl…”
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Theoretical Appraisal of Cyclopropenone: Aggregation and Complexes with Water by Gobre, Vivekanand V., Rao, Soniya S., Gejji, Shridhar P., Bartolotti, Libero J., Pathak, Rajeev K.

“…Cyclopropenone (HCCOCH, “CPN”) is an exotic quasi-aromatic cyclic carbene that abounds in the interstellar medium (ISM). Astronomical observations suggest that…”
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Exploring Chimeric Calix[4]tetrolarene Molecular Scaffolds: Theoretical Investigations by Lande, Dipali N, Gejji, Shridhar P

“…The structure and spectral characteristics of the chimeric mixture of calixarene and pyrogallolarene (usually referred to as calix[4]­tetrolarene) and its…”
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Host–Guest Interactions Accompanying the Encapsulation of 1,4-Diazabicyclo[2.2.2]octane within endo-Functionalized Macrocycles by Lande, Dipali N, Shewale, Maneesha N, Gejji, Shridhar P

“…The binding of novel endofunctionalized bis-urea/thiourea molecular receptors toward neutral 1,4-diazabicyclo[2.2.2]­octane (DABCO) demonstrates stronger…”
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