A5077725607- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Atmospheric Ozone and Climate
- Free Radicals and Antioxidants
- Crystallography and molecular interactions
- Atmospheric chemistry and aerosols
- Atomic and Molecular Physics
- Molecular Junctions and Nanostructures
- Chemical Thermodynamics and Molecular Structure
- Advanced Thermodynamics and Statistical Mechanics
- Electrochemical Analysis and Applications
- Photochemistry and Electron Transfer Studies
- Inorganic and Organometallic Chemistry
- Magnetism in coordination complexes
- S100 Proteins and Annexins
- History and advancements in chemistry
- Metal complexes synthesis and properties
- Quantum, superfluid, helium dynamics
- Advanced Physical and Chemical Molecular Interactions
- Chemical Synthesis and Analysis
- Catalysis and Oxidation Reactions
- Computational Drug Discovery Methods
- Solid-state spectroscopy and crystallography
East Carolina University
2014-2023
Greenville College
2017
Savitribai Phule Pune University
1997-2012
Zero to Three
2012
Duke University
2009
University of North Carolina at Chapel Hill
1978-2009
The University of Melbourne
2009
Duke University Hospital
2008
Duke Medical Center
2008
University of North Carolina Wilmington
2005-2007
Abstract When a molecule is in the presence of chemical reagent, external potential and number electrons change. This leads to perturbative perspectives on reactivity, wherein response various “model perturbations” used predict its reactivity. The perspective allows one treat indices associated with conceptual density functional theory unified way. Here we concentrate implications describing regioselectivity certain global properties molecules, specifically, their electrophilicity,...
Isoprene is a substantial contributor to the global secondary organic aerosol (SOA) burden, with implications for public health and climate system. The mechanism by which isoprene-derived SOA formed influence of environmental conditions, however, remain unclear. We present evidence from controlled smog chamber experiments field measurements that in presence high levels nitrogen oxides (NO x = NO + 2 ) typical urban atmospheres, 2-methyloxirane-2-carboxylic acid (methacrylic epoxide, MAE)...
N,N-Di(6-phenylpyridin-2-yl)aniline (L1), N,N-di(6-(2,4-difluorophenyl)pyridin-2-yl)aniline (L2), N,N-di(3-(pyridin-2-yl)phenyl)aniline (L3), N,N-di(3-(1H-pyrazol-1-yl)phenyl)aniline (L4), N,N-di(3-(3-methyl-1H-pyrazol-1-yl)phenyl)aniline (L5), and N,N-di(3-(4-methyl-1H-pyrazol-1-yl)phenyl)aniline (L6) undergo cyclometalation to produce two types of tetradentate bis-cyclometalated platinum(II) complexes: C∧N*N∧C platinum complexes 1 2 N∧C*C∧N 3−6, respectively, where an "X∧Y" (X, Y = C or N)...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTOn the geometric mean principle for electronegativity equalizationRobert G. Parr and Libero J. BartolottiCite this: Am. Chem. Soc. 1982, 104, 14, 3801–3803Publication Date (Print):July 1, 1982Publication History Published online1 May 2002Published inissue 1 July 1982https://pubs.acs.org/doi/10.1021/ja00378a004https://doi.org/10.1021/ja00378a004research-articleACS PublicationsRequest reuse permissionsArticle Views677Altmetric-Citations194LEARN ABOUT...
A LOCAL DENSITY FUNCTIONAL THEORY OF THE GROUND ELECTRONIC STATES ATOMS AND MOLECULES IS GENERATED FROM THREE ASSUMPTIONS: (i) The energy functional is local. (ii) chemical potential of a neutral atom zero. (iii) atomic number Z -0.6127 Z(7/3). shown to have the form [Formula: see text] where A(0)=6.4563 and B(0)=1.0058. first term represents electronic kinetic energy, second electron-electron repulsion for N electrons, third nucleus-electron attraction energy. E electron density rho are...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSome remarks on the density functional theory of few-electron systemsRobert G. Parr and Libero J. BartolottiCite this: Phys. Chem. 1983, 87, 15, 2810–2815Publication Date (Print):July 1, 1983Publication History Published online1 May 2002Published inissue 1 July 1983https://pubs.acs.org/doi/10.1021/j100238a023https://doi.org/10.1021/j100238a023research-articleACS PublicationsRequest reuse permissionsArticle Views423Altmetric-Citations177LEARN ABOUT...
A functional is proposed for representing the electronic kinetic energy of ground state an N-electron atom or ion in terms its electron density, [Formula: see text] Here T(w) Weizsacker quantity ((1/8))integral(nablarho.nablarho/rho)dtau and T(0) Thomas-Fermi C(F) integral rho(5 / 3)dtau. From Hartree-Fock data on 55 neutral atoms, C = 1.412 +/- 0.033; 1200 atoms ions, 1.332 0.053. The gives derivative deltaT/deltarho most important correct properties. term shown to give K shell, whereas...
In spite of many theoretical and experimental attempts for understanding intramolecular hydrogen bonding (H-bonding) in carbohydrates, a direct quantification individual H-bond energies the cooperativity among H-bonded networks has not been reported literature. The present work attempts, first time, estimation O−H···O interaction sugar molecules using recently developed molecular tailoring approach (MTA). estimated are range 1.2−4.1 kcal mol-1. It is seen that OH···O equatorial−equatorial...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTElectronegativities, electron affinities, ionization potentials, and hardnesses of the elements within spin polarized density functional theoryJuvencio Robles Libero J. BartolottiCite this: Am. Chem. Soc. 1984, 106, 13, 3723–3727Publication Date (Print):June 1, 1984Publication History Published online1 May 2002Published inissue 1 June 1984https://pubs.acs.org/doi/10.1021/ja00325a003https://doi.org/10.1021/ja00325a003research-articleACS...
A time-dependent Kohn-Sham theory is presented for obtaining the density which has a periodic dependence on time. set of coupled single-particle equations $\ensuremath{-}\frac{1}{2}{\ensuremath{\nabla}}^{2}{\ensuremath{\chi}}_{i}+{v}_{\mathrm{eff}}{\ensuremath{\chi}}_{i}={\ensuremath{\epsilon}}_{i}{\ensuremath{\chi}}_{i}$ and...
An energy-minimization principle based on the hydrodynamic formulation of quantum mechanics is used to develop a time-dependent energy-density functional. The external potential considered has periodic dependence time and validity functional restricted those frequencies which are not so large as cause transition an excited state. present reduces time-independent Hohenberg-Kohn-Levy in static limit.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTElectronegativities of the elements from simple .CHI..alpha. theoryLibero J. Bartolotti, Shridhar R. Gadre, and Robert G. ParrCite this: Am. Chem. Soc. 1980, 102, 9, 2945–2948Publication Date (Print):April 1, 1980Publication History Published online1 May 2002Published inissue 1 April 1980https://pubs.acs.org/doi/10.1021/ja00529a013https://doi.org/10.1021/ja00529a013research-articleACS PublicationsRequest reuse permissionsArticle...
A novel method, based on the molecular tailoring approach for estimating intramolecular hydrogen bond energies, is proposed. Here, as a case study, O-H...O energy directly estimated by addition/subtraction of single point individual fragment energies. This method tested polyhydroxy molecules at MP2 and B3LYP levels theory. It seen to be able distinguish between weak ( approximately 1 kcal mol(-1)) moderately strong 5 bonds in molecules.
Density-functional electronic structure calculations are performed on the molecules Cr2(hpp)4, Mo2(hpp)4, and W2(hpp)4, where bridging ligand, hpp, is anion of 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine. The calculated densities used to determine Fukui functions. These unique not only in their ability as electron donors but also because orbital relaxation plays a decisive role reactivity. Unlike other examples literature, reactivity these compounds cannot be expressed solely terms...
Using density functional theory, a prescription is given for determining the internal scalar pressure at point within an atom or molecule. From this expression pressure, thermodynamic energy obtained in terms of chemical potential reference system, forces acting on and additional component X[ρ]; namely, Here μ0 absence fields, v due to nuclei, φ electrons, P X[ρ] defined by formula where T[ρ] K[ρ] are exact kinetic exchange–correlation functionals. The vanishes as N approaches infinity,...
A series of tridentate cyclometalated platinum(II) complexes (C∧N*N)PtL (L = Cl or acetylide) featuring a fused five-six-membered metallacycle were synthesized. The structure the was confirmed by X-ray crystallography. In contrast to C∧N∧N platinum with five-five-membered metallacycle, coordination in C∧N*N is much closer square planar geometry. photophysical properties studied. geometrical change from led substantial improvement phosphorescence efficiency an acetylide ligand solution at...
A series of cyclometalating ligands, N-phenyl-N-(3-(pyridin-2-yl)phenyl)pyridin-2-amine (L1), N-(3-(1H-pyrazol-1-yl)phenyl)-N-phenylpyridin-2-amine (L2), N-phenyl-N-(3-(quinolin-2-yl)phenyl)pyridin-2-amine (L3), N-phenyl-N-(3-(pyridin-2-yl)phenyl)quinolin-2-amine (L4), N-(3-(isoquinolin-1-yl)phenyl)-N-phenylpyridin-2-amine (L5), and N-phenyl-N-(3-(pyridin-2-yl)phenyl)isoquinolin-1-amine (L6), were synthesized, which reacted with K(2)PtCl(4) in glacial acetic acid to produce N^C*N-coordinated...
Epoxides are important intermediates of atmospheric isoprene oxidation. Their subsequent reactions in the particle phase lead to production organic compounds detected ambient aerosols. We apply density functional theory determine kinetic factors that drive epoxide phase. Specifically, importance acid catalysis and solvent polarity investigated using a variety epoxides nucleophiles. The condensed is modeled molecular clusters immersed dielectric continuum majority calculations performed with...
Abstract Accurate estimation of individual intramolecular hydrogen bond (H‐bond) energies is an intricate task for multiply H‐bonded systems. In such cases, the strengths could be highly influenced by cooperative interactions, example, those between hydroxyl groups in sugars. this work, we use recently proposed molecular tailoring approach‐based quantification (Deshmukh, Gadre, and Bartolotti, J Phys Chem A 2006, 110, 12519) to extended systems cyclodextrins (CDs). Further, structure...
The reaction of N,N-diphenyl-2,2′-bipyridin-6-amine (L1) and N,N-diphenyl-6-(1H-pyrazol-1-yl)pyridin-2-amine (L2) with K2PtCl4 produced C*N∧N-coordinated cycloplatinated compounds a five–six fused metallacycle 1a 2a, respectively, which were then converted into their phenylacetylide derivatives 1b 2b, respectively. Similar reactions starting from 2-phenyl-6-(1H-pyrazol-1-yl)pyridine (L3) C∧N∧N-coordinated platinum complexes 3a 3b five–five-fused metallacycle. structures 1a, 1b, 3a,...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTChiral dipole-stabilized anions: experiment and theory in nonbenzylic systems. 100 Percent stereoselective deprotonation two-electron versus single-electron transfer the chemistry of lithium copper piperidinooxazolinesRobert E. Gawley, Georgina C. Hart, Libero J. BartolottiCite this: Org. Chem. 1989, 54, 1, 175–181Publication Date (Print):January 1989Publication History Published online1 May 2002Published inissue 1 January...